Molinspiration Publications 2010 and before

Hundreds of researchers from academia and industry are using Molinspiration software and free Molinspiration molecular property calculation services, what resulted in nearly 3000 publications so far. Some publications citing and acknowledging Molinspiration are shown below.

Relationship between molecular structure, gelation behaviour and gel properties of Fmoc-dipeptides
Adams, D.J., Mullen, L.M., Berta, M., Chen, L., Frith, W.J.
Soft Matter 6 1971-1980, (2010)

Greener Synthetic and Nanotechnological Bridge: Theoretical and Practical Biological Approach Toward the Bactericidal Dual Action Mechanism of Azomethine--Nanosilver Hybrid
Ali, P., Meshram, J., Tiwari, V., Sheikh, J., Dongre, R., Shanti, M., Khandarkar, K., Ahemad, M., Hadda, T.B.
International Journal of Green Nanotechnology: Physics and Chemistry 2 53-61, (2010)

The hydroxyl functionality and a rigid proximal N are required for forming a novel non-covalent quinine-heme complex
Alumasa, J.N., Gorka, A.P., Casabianca, L.B., Comstock, E., de Dios, A.C., Roepe, P.D.
Journal of Inorganic Biochemistry 1333-1338, (2010)

Probing ligand binding modes of Mycobacterium tuberculosis MurC ligase by molecular modeling, dynamics simulation and docking
Anuradha, CM, Mulakayala, C., Babajan, B., Naveen, M., Rajasekhar, C., Kumar, C.S.
Journal of Molecular Modeling 16 77-85, (2010)

Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE)
Araujo, J.Q., de Brito, M.A., Boas Hoelz, L.V., de Alencastro, R.B., Castro, H.C., Rodrigues, C.R., Albuquerque, M.G.
European journal of medicinal chemistry 26879, (2010)

Design, synthesis and anti-Parkinsonian evaluation of 3-alkyl/aryl-8-(furan-2-yl) thiazolo [5, 4-e][1, 2, 4] triazolo [1, 5-c] pyrimidine-2 (3 H)-thiones against neuroleptic-induced catalepsy and oxidative stress in mice
Azam, F., El-gnidi, B.A., Alkskas, I.A., Ahmed, M.A.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-9, (2010)

Combating oxidative stress in epilepsy: Design, synthesis, quantum chemical studies and anticonvulsant evaluation of 1-(substituted benzylidene/ethylidene)-4-(naphthalen-1-yl) semicarbazides
Azam, F., El-gnidi, B.A., Alkskas, I.A.
European Journal of Medicinal Chemistry 45 2817-2826, (2010)

Molecular properties prediction, synthesis and antimicrobial activity of some newer oxadiazole derivatives
Bakht, M.A., Yar, M.S., Abdel-Hamid, S.G., Al Qasoumi, S.I., Samad, A.
European journal of medicinal chemistry 169, (2010)

Simultaneous Occurrence of Energy Transfer and Photoinduced Electron Transfer in Interactions of Hen Egg White Lysozyme with 4-Nitroquinoline-1-Oxide
Banerjee, M., Maiti, S., Kundu, I., Chakrabarti, A., Basu, S.
Photochemistry and photobiology 86 1237-1246, (2010)

Sulfonamide Agents for Treatment of Staphylococcus MRSA and MSSA Infections of the Central Nervous System
Bartzatt, R., Cirillo, G., Suat, L., Cirillo, J.D.
Central Nervous System Agents in Medicinal Chemistry (Formerly Current Medicinal Chemistry-Central Nervous System Agents) 10 84-90, (2010)

Design of Ciprofloxacin Derivatives that Inhibit Growth of Methicillin Resistant Staphylococcus aureus (MRSA) and Methicillin Susceptible Staphylococcus aureus (MSSA)
Bartzatt, R., Cirillo, LG, Cirillo, D., others
Medicinal Chemistry 6 51-56, (2010)

Functionalized pyrazoles and pyrazolo [3, 4-d] pyridazinones: Synthesis and evaluation of their phosphodiesterase 4 inhibitory activity
Biagini, P., Biancalani, C., Graziano, A., Cesari, N., Giovannoni, M.P., Cilibrizzi, A., Piaz, V.D., Vergelli, C., Crocetti, L., Delcanale, M., others
Bioorganic & Medicinal Chemistry 18 3506-3517, (2010)

New Bisquaternary Isoquinolinium Inhibitors of Brain Cholinesterases-Synthesis and Anticholinesterase Activity
Binder, J., Paar, M., Jun, D., Pohanka, M., Hrabinova, M., Opletalova, V., Kuca, K.
Letters in Drug Design &\# 38; Discovery 7 1-4, (2010)

Exploration of potential prodrug approach of the bis-thiazolium salts T3 and T4 for orally delivered antimalarials
Caldarelli, S.A., Boisbrun, M., Alarcon, K., Hamze, A., Ouattara, M., Salom-Roig, X., Maynadier, M., Wein, S., Peyrottes, S., Pellet, A., others
Bioorganic & medicinal chemistry letters 20 3953-3956, (2010)

Transport of hop bitter acids across intestinal Caco-2 cell monolayers
Cattoor, K., Bracke, M., Deforce, D., De Keukeleire, D., Heyerick, A.
Journal of agricultural and food chemistry 58 4132-4140, (2010)

Synthetic Medicinal Chemistry in Chagas’ Disease: Compounds at The Final Stage of “Hit-To-Lead” Phase
Cerecetto, H., Gonzalez, M.
Pharmaceuticals 3 810-838, (2010)

QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors
Cheng, Z., Zhang, Y., Fu, W.
European journal of medicinal chemistry 45 3970-3980, (2010)

Classification Models of Estrogen Receptor-$\beta$ Ligands Based on PSO-Adaboost-SVM
Cheng, Z., Zhang, Y.
Journal of Convergence Information Technology 5 67-83, (2010)

In Silico Study of the Selective Inhibition of Bacterial Peptide Deformylases by Several Drugs
Chikhi, A., Bensegueni, A.
Journal of Proteomics & Bioinformatics 3 61-65, (2010)

Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities
Chittchang, M., Paul Gleeson, M., Ploypradith, P., Ruchirawat, S.
European journal of medicinal chemistry 45 2165-2172, (2010)

Design and synthesis of triazole Schiff bases and their oxovanadium (IV) complexes as antimicrobial agents
Chohan, Z.H., Sumrra, S.H., Youssoufi, M.H., Hadda, T.B.
Journal of Coordination Chemistry 63 3981-3998, (2010)

Metal based biologically active compounds: Design, synthesis, and antibacterial/antifungal/cytotoxic properties of triazole-derived Schiff bases and their oxovanadium (IV) complexes
Chohan, Z.H., Sumrra, S.H., Youssoufi, M.H., Hadda, T.B.
European journal of medicinal chemistry 45 2739-2747, (2010)

Identification of antibacterial and antifungal pharmacophore sites for potent bacteria and fungi inhibition: Indolenyl sulfonamide derivatives
Chohan, Z.H., Youssoufi, M.H., Jarrahpour, A., Ben Hadda, T.
European journal of medicinal chemistry 45 1189-1199, (2010)

Inhibition of Antiapoptotic BCL-XL, BCL-2, and MCL-1 Proteins by Small Molecule Mimetics
Dalafave, DS, Prisco, G.
Cancer Informatics 9 169, (2010)

Antifumonisin activity of natural phenolic compounds. A structure-property-activity relationship study
Dambolena, J.S., Zygadlo, J.A., Rubinstein, H.R.
International Journal of Food Microbiology 137-141, (2010)

2-[4-(4-Methoxyphenylcarbonyloxy) benzylidene]-6-dimethylamino-methyl cyclohexanone hydrochloride: A Mannich base which inhibits the growth of some drug-resistant strains of Mycobacterium tuberculosis
Das, S., Das, U., Bandy, B., Gorecki, DKJ, Dimmock, JR
Pharmazie 65 849-850, (2010)

Sequential cytotoxicity: A theory examined using a series of 3, 5-bis (benzylidene)-1-diethylphosphono-4-oxopiperidines and related phosphonic acids
Das, S., Das, U., Sakagami, H., Hashimoto, K., Kawase, M., Gorecki, D.K.J., Dimmock, J.R.
Bioorganic & medicinal chemistry letters 766-775, (2010)

Chemometric characterization of s-triazine derivatives in relation to structural parameters and biological activity
Djakovic-Sekulic, T.L., Smolinski, A.
Drug Development and Industrial Pharmacy 36 954-961, (2010)

Disaggregation of tau as a therapeutic approach to tauopathies
Duff, K., Kuret, J., Congdon, EE
Current Alzheimer Research 7 235-240, (2010)

Synthesis, physical-chemical and biological properties of amphiphilic amino acid conjugates of nitroxides
Durand, G., Choteau, F., Prosak, R.A., Rockenbauer, A., Villamena, F.A., Pucci, B.
New Journal of Chemistry 34 1909-1920, (2010)

Molecular structure input on the web
Ertl, P.
Journal of cheminformatics 2 1, (2010)

GABA acts as a ligand chaperone in the early secretory pathway to promote cell surface expression of GABAA receptors
Eshaq, R.S., Stahl, L.D., Stone, II, others
Brain research 1346 1-13, (2010)

Synthesis and Antitubercular Evaluation of New Bis-1, 2, 3-Triazoles Derived from D-Mannitol
Ferreira, M.L., Souza, M.V.N., Wardell, S.M.S.V., Wardell, J.L., Vasconcelos, T.R.A., Ferreira, V.F., Lourenco, M.C.S.
Journal of Carbohydrate Chemistry 29 265-274, (2010)

Controlled-release vaginal ring drug-delivery systems: a key strategy for the development of effective HIV microbicides
Fetherston, S.M., Malcolm, R.K., Woolfson, A.D.
Therapeutic Delivery 1 785-802, (2010)

Structure and stability of the neurotoxin PV2 from the eggs of the apple snail Pomacea canaliculata
Frassa, M.V., Ceolin, M., Dreon, M.S., Heras, H.
Biochimica et Biophysica Acta (BBA)-Proteins & Proteomics 1804 1492-1499, (2010)

Effect of Solvent- Co-solvent Mixtures on Lipase-Catalyzed Transesterification of Canola Oil†
Fu, B., Vasudevan, P.T.
Energy & Fuels 26879, (2010)

Design, synthesis and bioevaluation of dihydropyrazolo [3, 4-b] pyridine and benzo [4, 5] imidazo [1, 2-a] pyrimidine compounds as dual KSP and Aurora-A kinase inhibitors for anti-cancer agents
Fu, R., You, Q., Yang, L., Wu, W., Jiang, C., Xu, X.
Bioorganic & medicinal chemistry 179-185, (2010)

Dietary Phenolic Acids and Derivatives. Evaluation of the Antioxidant Activity of Sinapic Acid and Its Alkyl Esters
Gaspar, A., Martins, M., Silva, P., Garrido, E.M., Garrido, J., Firuzi, O., Miri, R., Saso, L., Borges, F.
Journal of agricultural and food chemistry 342-353, (2010)

Antiplatelet activity and structure-activity relationship study of Pyrazolopyridine Derivatives as potential series for treating thrombotic diseases.
Geraldo, R., Bello, M., Dias, L., Vera, M., Nagashima, T., Abreu, P., Santos, M., Albuquerque, M., Cabral, L., Freitas, A., others
Journal of atherosclerosis and thrombosis 119-122, (2010)

Synthesis and Antimycobacterial Activity of 2-aryl-3-(arylmethyl)-1, 3-thiazolidin-4-ones
Gomes, RB, Moreth, M., Facchinetti, V., de Souza, VN, Junior, T.V., da Silva Lourenco, C., Cunico, W.
Letters in Drug Design &\# 38; Discovery 7 353-358, (2010)

PLS and N-PLS-based MIA-QSTR modelling of the acute toxicities of phenylsulphonyl carboxylates to Vibrio fischeri
Goodarzi, M., Freitas, M.P.
Molecular Simulation 36 953-959, (2010)

QSAR and docking studies of novel antileishmanial diaryl sulfides and sulfonamides
Goodarzi, M., da Cunha, E.F.F., Freitas, M.P., Ramalho, T.C.
European journal of medicinal chemistry 1-11, (2010)

Functionality pattern matching as an efficient complementary structure/reaction search tool: an open-source approach
Haider, N.
Molecules 15 5079-5092, (2010)

Gradient, Contact-Free Volume Transfers Minimize Compound Loss in Dose-Response Experiments
Harris, D., Olechno, J., Datwani, S., Ellson, R.
Journal of Biomolecular Screening 15 86, (2010)

Converse modulation of toxic [alpha]-synuclein oligomers in living cells by N'-benzylidene-benzohydrazide derivates and ferric iron
Hillmer, A.S., Putcha, P., Levin, J., Hogen, T., Hyman, B.T., Kretzschmar, H., McLean, P.J., Giese, A.
Biochemical and biophysical research communications 391 461-466, (2010)

Structure-activity analysis of the Pseudomonas quinolone signal molecule.
Hodgkinson, J., Bowden, S.D., Galloway, W.R.J.D., Spring, D.R., Welch, M.
Journal of bacteriology JB-00081, (2010)

Structural Insights into Ligand Recognition by a Sensing Domain of the Cooperative Glycine Riboswitch
Huang, L., Serganov, A., Patel, D.J.
Molecular cell 40 774-786, (2010)

Characterization of Convection for Molecularly Imprinted Monolith
Huang, Y.P., Zhang, S.J., Zhao, L., Zhang, Q.W., Liu, Z.S.
Chromatographia 71 559-569, (2010)

Novel 8-arylated purines as inhibitors of glycogen synthase kinase
Ibrahim, N., Mouawad, L., Legraverend, M.
European journal of medicinal chemistry 45 3389-3393, (2010)

Petra, Osiris, and Molinspiration Together as a Guide in Drug Design: Predictions and Correlation Structure/Antibacterial Activity Relationships of New N-Sulfonyl Monocyclic $\beta$-Lactams
Jarrahpour, A., Motamedifar, M., Zarei, M., Youssoufi, MH, Mimouni, M., Chohan, ZH, Hadda, T.B.
Phosphorus, Sulfur, and Silicon and the Related Elements 185 491-497, (2010)

Cross-species chemogenomic profiling reveals evolutionarily conserved drug mode of action
Kapitzky, L., Beltrao, P., Berens, T.J., Gassner, N., Zhou, C., Wuster, A., Wu, J., Babu, M.M., Elledge, S.J., Toczyski, D., others
Molecular systems biology 6 1-9, (2010)

Capillary electrophoresis frontal analysis for the study of flavonoid interactions with human serum albumin
Knjazeva, T., Kaljurand, M.
Analytical and Bioanalytical Chemistry 37 1-9, (2010)

Chemometric Evaluation of the Significance of Molecular Structural Descriptors on Binding of Acridinone Derivatives to DNA
Koba, M., Baczek, T.
Letters in Drug Design &\# 38; Discovery 7 494-499, (2010)

Effect of Free and in Poly (-caprolactone) Nanoparticles Incorporated New Type 1 17-Hydroxysteroid Dehydrogenase Inhibitors on Cancer Cells
Kocbek, P., Teskac, K., Brozic, P., Rizner, T.L., Gobec, S., Kristl, J.
Current Nanoscience 6 69-76, (2010)

Metabolism and distribution of two highly potent and selective peptidomimetic inhibitors of matriptase
Kotthaus, J., Steinmetzer, T., Kotthaus, J., Schade, D., van de Locht, A., Clement, B.
Xenobiotica 40 93-101, (2010)

Synthesis and characterization of novel 1, 2, 4-triazine derivatives with antiproliferative activity
Krauth, F., Dahse, H.M., Ruttinger, H.H., Frohberg, P.
Bioorganic & Medicinal Chemistry 18 1816-1821, (2010)

Synthetic analogs of indole-containing natural products as inhibitors of sortase A and isocitrate lyase
Lee, Y.J., Han, Y.R., Park, W., Nam, S.H., Oh, K.B., Lee, H.S.
Bioorganic & medicinal chemistry letters 159, (2010)

Probing Enzyme Promiscuity of SGNH Hydrolases
Lescic Asler, I., Ivic, N., Kovacic, F., Schell, S., Knorr, J., Krauss, U., Wilhelm, S., Kojic-Prodic, B., Jaeger, K.E.
ChemBioChem 11 2158-2167, (2010)

Study of physico-chemical properties of novel highly sulfated, aromatic, mimetics of heparin and heparan sulfate
Liang, A., Thakkar, J.N., Desai, U.R.
Journal of pharmaceutical sciences 99 1207-1216, (2010)

Kinetic parameters of efflux of penicillins by the multidrug efflux transporter AcrAB-Tolc of Escherichia coli
Lim, S.P., Nikaido, H.
Antimicrobial agents and chemotherapy 54 1800, (2010)

Synthesis of a novel series of diphenolic chromone derivatives as inhibitors of NO production in LPS-activated RAW264. 7 macrophages
Liu, G.B., Xu, J.L., Geng, M., Xu, R., Hui, R.R., Zhao, J.W., Xu, Q., Xu, H.X., Li, J.X.
Bioorganic & Medicinal Chemistry 18 2864-2871, (2010)

Machine Learning Based QSAR for Discovering Potential Drug Candidate from Endemic Plants of Sri Lanka-Case Study: HIV-1 RT
Lokuge, S., Hewavitarne, H., Wimalaratne, P., Ranawana, R.
2010 Second Vaagdevi International Conference on Information Technology for Real World Problems 12-17, (2010)

Identification of Nor-$\beta$-Lapachone Derivatives as Potential Antibacterial Compounds against Enterococcus faecalis Clinical Strain
Lourenco, A.L., Abreu, P.A., Leal, B., da Silva Junior, E.N., Pinto, A.V., Pinto, M.C.F.R., Souza, A.M.T., Novais, J.S., Paiva, M.B., Cabral, L.M., others
Current microbiology 1-6, (2010)

Synthesis, anti-HIV and anti-oxidant activities of caffeoyl 5, 6-anhydroquinic acid derivatives
Ma, C.M., Kawahata, T., Hattori, M., Otake, T., Wang, L., Daneshtalab, M.
Bioorganic & medicinal chemistry 18 863-869, (2010)

Scalping of four aroma compounds by one common (LDPE) and one biosourced (PLA) packaging materials during high pressure treatments
Mauricio-Iglesias, M., Peyron, S., Chalier, P., Gontard, N.
Journal of Food Engineering 8245-8252, (2010)

Synthesis and antioxidant activity of long chain alkyl hydroxycinnamates
Menezes, J.C., Kamat, S.P., Cavaleiro, J.A.S., Gaspar, A., Garrido, J., Borges, F.
European Journal of Medicinal Chemistry 7-9, (2010)

Development of second generation amidinohydrazones, thio-and semicarbazones as< i> Trypanosoma cruzi-inhibitors bearing benzofuroxan and benzimidazole 1, 3-dioxide core scaffolds
Merlino, A., Benitez, D., Chavez, S., Da Cunha, J., Hernandez, P., Tinoco, L.W., Campillo, N.E., Paez, J.A., Cerecetto, H., Gonzalez, M.
Med. Chem. Commun. 1000-1016, (2010)

Zeolite as an efficient and recyclable activation surface for the synthesis of bis-thiazolidinones: theoretical screening owing to experimental biology
Meshram, J., Ali, P., Tiwari, V.
Green Chemistry Letters and Reviews 3 195-200, (2010)

Antioxidant properties of 4-methylcoumarins in in vitro cell-free systems
Morabito, G., Trombetta, D., Singh Brajendra, K., Prasad Ashok, K., Parmar Virinder, S., Naccari, C., Mancari, F., Saija, A., Cristani, M., Firuzi, O., others
Biochimie 92 1101-1107, (2010)

Synthesis, stability, biochemical and pharmacokinetic properties of a new potent and selective 4-oxo-$\beta$-lactam inhibitor of human leukocyte elastase
Mulchande, J., Simoes, S.I., Gaspar, M.M., Eleuterio, C.V., Oliveira, R., Cruz, M.E.M., Moreira, R., Iley, J.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-7, (2010)

Semi-synthetic analogues of thiostrepton delimit the critical nature of tail region modifications in the control of protein biosynthesis and antibacterial activity
Myers, C.L., Hang, P.C., Ng, G., Yuen, J., Honek, J.F.
Bioorganic & medicinal chemistry 18 4231-4237, (2010)

Synthesis, vasorelaxant activity and antihypertensive effect of benzo [d] imidazole derivatives
Navarrete-Vazquez, G., Hidalgo-Figueroa, S., Torres-Piedra, M., Vergara-Galicia, J., Rivera-Leyva, J.C., Estrada-Soto, S., Leon-Rivera, I., Aguilar-Guardarrama, B., Rios-Gomez, Y., Villalobos-Molina, R., others
Bioorganic & medicinal chemistry 18 3985-3991, (2010)

Comparison of methods for calculation of the partition coefficients of selected aliphatic compounds
Niestroj, A.
JPC-Journal of Planar Chromatography-Modern TLC 23 198-200, (2010)

Competitive and Complementary Adsorption of Bisphenol A and 17$\alpha$-Ethinyl Estradiol on Carbon Nanomaterials
Pan, B., Xing, B.
Journal of agricultural and food chemistry 352-358, (2010)

Synthesis and antimicrobial activities of 3-O-alkyl analogues of (+)-catechin: Improvement of stability and proposed action mechanism
Park, K.D., Cho, S.J.
European Journal of Medicinal Chemistry 45 1028-1033, (2010)

Theoretical Calculations and Experimental Verification of the Antibacterial Potential of Some Monocyclic $\beta$-Lactams Containing Two Synergetic Buried Antibacterial Pharmacophore Sites
Parvez, A., Jyotsna, M., Youssoufi, M.H., Hadda, T.B.
Phosphorus, Sulfur, and Silicon and the Related Elements 185 1500-1510, (2010)

Pharmacophores modeling in terms of prediction of theoretical physico-chemical properties and verification by experimental correlations of novel coumarin derivatives produced via Betti's protocol
Parvez, A., Meshram, J., Tiwari, V., Sheik, J., Dongre, R., Youssoufi, M.H., Ben Hadda, T.
European journal of medicinal chemistry 45 4370-4378, (2010)

The Ultraviolet Absorption Coefficient of Melanosomes Decreases with Increasing Pheomelanin Content
Peles, D.N., Simon, J.D.
The Journal of Physical Chemistry B 307, (2010)

NOC Chemistry for Tuberculosis—Further Investigations on the Structure--Activity Relationships of Antitubercular Isoxazole-3-carboxylic Acid Ester Derivatives
Pieroni, M., Lilienkampf, A., Wang, Y., Wan, B., Cho, S., Franzblau, S.G., Kozikowski, A.P.
ChemMedChem 5 1667-1672, (2010)

Tocainide analogues binding to human serum albumin: A HPLAC and circular dichroism study
Pistolozzi, M., Franchini, C., Corbo, F., Muraglia, M., De Giorgi, M., Felix, G., Bertucci, C.
Journal of pharmaceutical and biomedical analysis 53 179-185, (2010)

Molecular Docking Studies of Antimalarial Drugs for Malaria
Prakash, N., Patel, S., Faldu, N.J., Ranjan, R., Sudheer, DVN
J Comput Sci Syst Biol 3 070-073, (2010)

Quantification of estragole in fennel herbal teas. Implications on the assessment of dietary exposure to estragole
Raffo, A., Nicoli, S., Leclercq, C.
Food and Chemical Toxicology 1-15, (2010)

Karavilagenin C derivatives as antimalarials
Ramalhete, C., Lopes, D., Molnar, J., Mulhovo, S., Rosario, V.E., Ferreira, M.J.U.
Bioorganic & medicinal chemistry 1333-1338, (2010)

Molecular structure, pKa, lipophilicity, solubility and absorption of biologically active aromatic and heterocyclic sulfonamides
Remko, M.
Journal of Molecular Structure: THEOCHEM 944 34-42, (2010)

The Natural Protective Mechanism Against Hyperglycemia in Vascular Endothelial Cells: Roles of the Lipid Peroxidation Product 4-Hydroxydodecadienal (4-HDDE) and PPAR$\delta$
Riahi, Y., Sin-Malia, Y., Cohen, G., Alpert, E., Gruzman, A., Eckel, J., Staels, B., Guichardant, M., Sasson, S.
Diabetes 1837-1844, (2010)

Lipophilic phenolic antioxidants: Correlation between antioxidant profile, partition coefficients and redox properties
Roleira, F.M.F., Siquet, C., Orru, E., Garrido, E.M., Garrido, J., Milhazes, N., Podda, G., Paiva-Martins, F., Reis, S., Carvalho, R.A., others
Bioorganic & medicinal chemistry 4016-4021, (2010)

Pharmacokinetics of anti-psoriatic fumaric acid esters in psoriasis patients
Rostami-Yazdi, M., Clement, B., Mrowietz, U.
Archives of dermatological research 1-8, (2010)

Glucosylated Deferiprone and Its Brain Uptake: Implications for Developing Glucosylated Hydroxypyridinone Analogues Intended to Cross the Blood- Brain Barrier
Roy, S., Preston, J.E., Hider, R.C., Ma, Y.M.
Journal of medicinal chemistry 454-460, (2010)

Nanostructured Carbon--Metal Oxide Hybrids as Amphiphilic Emulsion Catalysts
Ruiz, M.P., Faria, J., Shen, M., Drexler, S., Prasomsri, T., Resasco, D.E.
ChemSusChem 3149-3159, (2010)

Effect of acyl donor chain length on isoquercitrin acylation and biological activities of corresponding esters
Salem, J.H., Humeau, C., Chevalot, I., Harscoat-Schiavo, C., Vanderesse, R., Blanchard, F., Fick, M.
Process Biochemistry 45 382-389, (2010)

Deprotonation Mechanism and log P Values of New Antihypertensive Thiomorpholinylmethylphenols: A Combined Experimental and Theoretical Study†
Sanpedro-Montoya, K., Martínez-Pérez, B., Galano, A., Ángeles, E., Abrego, V.H., Teresa Ramírez-Silva, M., Rojas-Hernández, A.
Journal of Chemical & Engineering Data 2165-2172, (2010)

Synthesis, antitumor and antimicrobial activity of novel 1-substituted phenyl-3-[3-alkylamino (methyl)-2-thioxo-1, 3, 4-oxadiazol-5-yl] $\beta$-carboline derivatives
Savariz, F.C., Formagio, A.S.N., Barbosa, V.A., Foglio, M.A., de Carvalho, J.E., Duarte, M.C.T., Filhoc, B.P.D., Sarragiotto, M.H.
J. Braz. Chem. Soc 21 288-298, (2010)

2-Amino-5-benzoyl-4-phenylthiazoles: Development of potent and selective adenosine A1 receptor antagonists
Scheiff, A.B., Yerande, S.G., El-Tayeb, A., Li, W., Inamdar, G.S., Vasu, K.K., Sudarsanam, V., Muller, C.E.
Bioorganic & Medicinal Chemistry 18 2195-2203, (2010)

Behavioural quiescence reduces the penetration and toxicity of exogenous compounds in second-stage juveniles of Heterodera glycines
Schroeder, N.E., MacGuidwin, A.E.
Nematology 12 277-287, (2010)

A systematic in-vitro and in-silico approaches on evaluation of commercially available Metformin Hcl tablets
Seenivasagam, R., Hemavathi, K.
International Journal of Functional Informatics and Personalised Medicine 3 204-214, (2010)

Influence of polyaniline on the potentiometric determination of risedronate with ion-selective membranes
Shishkanova, T.V., Rezacova, A., Kral, V., Gospodinova, N.P.
Anal. Methods 2 1614-1617, (2010)

The Red and the Black
Simon, J.D., Peles, D.N.
Accounts of chemical research 863-869, (2010)

Synthesis, antibacterial and antiviral properties of curcumin bioconjugates bearing dipeptide, fatty acids and folic acid
Singh, R.K., Rai, D., Yadav, D., Bhargava, A., Balzarini, J., De Clercq, E.
European journal of medicinal chemistry 45 1078-1086, (2010)

A general HPLC-UV method for the quantitative determination of curcumin analogs containing the 1, 5-diaryl-3-oxo-1, 4-pentadienyl pharmacophore in rat biomatrices
Singh, R.S.P., Das, U., Dimmock, J.R., Alcorn, J.
Journal of Chromatography B 2265-2280, (2010)

Insilico studies of organosulfur-functional active compounds in garlic
Singh, Y.P., Singh, R.A.
BioFactors 36 297-311, (2010)

BIAdb: A curated database of benzylisoquinoline alkaloids
Singla, D., Sharma, A., Kaur, J., Panwar, B., Raghava, G.P.S.
BMC pharmacology 10 4, (2010)

Synthesis and in vitro antibacterial evaluation of 1-substituted-4-ethoxycarbonylmethylthiosemicarbazides and products of their dehydrocyclization
Siwek, A., Stefanska, J., Wawrzycka-Gorczyca, I., Wujec, M.
Heteroatom Chemistry 21 131-138, (2010)

Development of a less toxic dichloroacetate analogue by docking and descriptor analysis
Subramanian, K., Ramaian, A.S.
Bioinformation 5 73, (2010)

Rational Design of Amyloid Binding Agents Based on the Molecular Rotor Motif
Sutharsan, J., Dakanali, M., Capule, C.C., Haidekker, M.A., Yang, J., Theodorakis, E.A.
ChemMedChem 5 56-60, (2010)

Effects of substituents on the NMR features of basic bicyclic ring systems of fluoroquinolone antibiotics and the relationships between NMR chemical shifts, molecular descriptors and drug-likeness parameters
Takac, M.J.M.
Acta pharmaceutica 60 237-254, (2010)

Identification of a better Homo sapiens Class II HDAC inhibitor through binding energy calculations and descriptor analysis
Tambunan, U., Wulandari, E.
BMC bioinformatics 11 S16, (2010)

Identification and Development of Novel Inhibitors of Toxoplasma gondii Enoyl Reductase
Tipparaju, S.K., Muench, S.P., Mui, E.J., Ruzheinikov, S.N., Lu, J.Z., Hutson, S.L., Kirisits, M.J., Prigge, S.T., Roberts, C.W., Henriquez, F.L., others
Journal of medicinal chemistry 9998-10008, (2010)

Design & synthesis of N'-[substituted] pyridine-4-carbohydrazides as potential anticonvulsant agents
Tripathi, L., Singh, R., Stables, J.P.
European Journal of Medicinal Chemistry 432-437, (2010)

Lipophilic rutin derivatives for antioxidant protection of oil-based foods
Viskupicova, J., Danihelova, M., Ondrejovic, M., Liptaj, T., Sturdik, E.
Food Chemistry 123 45-50, (2010)

Drug discovery: phosphinolactone, in vivo bioisostere of the lactol group
Volle, J.N., Filippini, D., Krawczy, B., Kaloyanov, N., Van der Lee, A., Maurice, T., Pirat, J.L., Virieux, D.
Org. Biomol. Chem. 8 1438-1444, (2010)

Mitigating permeability-mediated risks in drug discovery
Wang, J., Skolnik, S.
Expert opinion on drug metabolism & toxicology 6 171-187, (2010)

Solvent injection-lyophilization of tert-butyl alcohol/water cosolvent systems for the preparation of drug-loaded solid lipid nanoparticles
Wang, T., Wang, N., Zhang, Y., Shen, W., Gao, X., Li, T.
Colloids and Surfaces B: Biointerfaces 79 254-261, (2010)

Molecular property-binding affinity relationship of flavonoids for common rat plasma proteins in vitro
Xiao, J., Cao, H., Chen, T., Yang, F., Liu, C., Xu, X.
Biochimie 1-11, (2010)

Glucuronidation of dihydrotestosterone and trans-androsterone by recombinant UDP-glucuronosyltransferase (UGT) 1A4: evidence for multiple UGT1A4 aglycone binding sites
Zhou, J., Tracy, T.S., Remmel, R.P.
Drug Metabolism and Disposition 38 431, (2010)

Design, synthesis and biological evaluation of l-dopa amide derivatives as potential prodrugs for the treatment of Parkinson's disease
Zhou, T., Hider, R.C., Jenner, P., Campbell, B., Hobbs, C.J., Rose, S., Jairaj, M., Tayarani-Binazir, K.A., Syme, A.
European journal of medicinal chemistry 45 4035-4042, (2010)

Massive screening yields novel and selective T. cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity
\'A}lvarez, G., Aguirre-Lopez, B., Varela, J., Cabrera, M., Merlino, A., Lopez, G.V., Lavaggi, M.L., Porcal, W., Di Maio, R., Gonzalez, M., other
European Journal of Medicinal Chemistry 171-187, (2010)

New limonene-hybrid derivatives with anti-T. cruzi activity
\'A}lvarez, G., Gerpe, A., Benitez, D., Garibotto, F., Zacchino, S., Graebin, CS, Gomes, R., Eifler-Lima, VL, Gonzalez, M., Cerecetto, H
Letters in Drug Design &\# 38; Discovery 7 452-460, (2010)

Qsar/Qspr 模型验证方式与预测能力的关系研究
张文军, 张运陶
计算机与应用化学 27 37256, (2010)

Synthesis, biological evaluation and SAR of sulfonamide 4-methoxychalcone derivatives with potential antileishmanial activity
Andrighetti-Frohner, C.R., de Oliveira, K.N., Gaspar-Silva, D., Pacheco, L.K., Joussef, A.C., Steindel, M., Simoes, C.M.O., de Souza, A.M.T., Magalhaes, U.O., Afonso, I.F., others
European journal of medicinal chemistry 44 755-763, (2009)

Supramolecular Walls from Cyclic Peptides: Modulating Nature and Strength of Weak Interactions
Baillargeon, P., Dory, Y.L.
Crystal Growth and Design 9 3638-3645, (2009)

Insillico Docking &QSAR studies for Identification of novel drugs against UDP-3-O-acyl N-acetyl glucosamine deacetylase enzyme of the Human Pathogen N. gonorrhoeae FA1090L
Bhattacharjee, A., Annipindi, E., Mylliemngap, BJ, Yadav, P.
Online Jour of Biotech Resech 1 33-37, (2009)

New Pyrrole Hydrazones Synthesized and Evaluated In Vitro as Potential Tuberculostatics
Bijev, A., Vladimirova, S., Prodanova, P.
Letters in Drug Design &\# 38; Discovery 6 508-517, (2009)

New potent imidazoisoquinolinone derivatives as anti-Trypanosoma cruzi agents: Biological evaluation and structure-activity relationships
Bollini, M., Casal, J.J., Alvarez, D.E., Boiani, L., Gonzalez, M., Cerecetto, H., Bruno, A.M.
Bioorganic & medicinal chemistry 17 1437-1444, (2009)

Structure based designing of new inhibitors against acetylcholine esterase associated with Alzheimer’s disease
Boppana, S., Pagadala, N.S., Rangappa, K.S.
International Journal of Integrative Biology 8 29, (2009)

1-alkyl-8-(piperazine-1-sulfonyl) phenylxanthines: development and characterization of adenosine A2B receptor antagonists and a new radioligand with subnanomolar affinity and subtype specificity
Borrmann, T., Hinz, S., Bertarelli, D.C.G., Li, W., Florin, N.C., Scheiff, A.B., Müller, C.E.
Journal of medicinal chemistry 52 3994-4006, (2009)

Membrane-spanning peptides and the origin of life
Bywater, R.P.
Journal of theoretical biology 261 407-413, (2009)

Synthesis, biological, and theoretical evaluations of new 1, 2, 3-triazoles against the hemolytic profile of the Lachesis muta snake venom
Campos, V.R., Abreu, P.A., Castro, H.C., Rodrigues, C.R., Jordao, A.K., Ferreira, V.F., de Souza, M.C.B.V., Santos, F.C., Moura, L.A., Domingos, T.S., others
Bioorganic & medicinal chemistry 17 7429-7434, (2009)

Synthesis and antitubercular activity of 7-chloro-4-quinolinylhydrazones derivatives
Candea, A.L.P., Ferreira, M.L., Pais, K.C., Cardoso, L.N.F., Kaiser, C.R., Henriques, M.G.M., others
Bioorganic & medicinal chemistry letters 19 6272-6274, (2009)

Structure- Activity Relationship of Cyanine Tau Aggregation Inhibitors
Chang, E., Congdon, E.E., Honson, N.S., Duff, K.E., Kuret, J.
Journal of medicinal chemistry 52 3539-3547, (2009)

A prediction model for blood-brain barrier permeation and analysis on its parameter biologically
Chen, Y., Zhu, Q.J., Pan, J., Yang, Y., Wu, X.P.
Computer methods and programs in biomedicine 95 280-287, (2009)

Classification of 5-HT1A Receptor Ligands on the Basis of Their Binding Affinities by Using PSO-Adaboost-SVM
Cheng, Z., Zhang, Y., Zhou, C., Zhang, W., Gao, S.
International journal of molecular sciences 10 3316-3337, (2009)

Structure-based drug design of novel Aurora kinase A inhibitors: structural basis for potency and specificity
Coumar, M.S., Leou, J.S., Shukla, P., Wu, J.S., Dixit, A.K., Lin, W.H., Chang, C.Y., Lien, T.W., Tan, U.K., Chen, C.H., others
Journal of medicinal chemistry 52 1050-1062, (2009)

QSAR of Clerodane Diterpenoids with Cytotoxic and Antitumoral Activity Against V-79 Cells
Cramer, B., Takahata, Y.
QSAR & Combinatorial Science 28 1176-1186, (2009)

Towards authentic e-assessment tasks
Crisp, G.
Proceedings of world conference on educational multimedia, hypermedia and telecommunications 1585-1590, (2009)

Effects of Ethyl Pyruvate and Other [alpha]-Keto Carboxylic Acid Derivatives in a Rat Model of Multivisceral Ischemia and Reperfusion
Cruz Jr, R.J., Harada, T., Sasatomi, E., Fink, M.P.
Journal of Surgical Research 88-93, (2009)

Synthesis, antimalarial evaluation and molecular modeling studies of hydroxyethylpiperazines, potential aspartyl protease inhibitors, Part 2
Cunico, W., Gomes, C.R.B., Facchinetti, V., Moreth, M., Penido, C., Henriques, M.G.M.O., Varotti, F.P., Krettli, L.G., Krettli, A.U., da Silva, F.S., others
European journal of medicinal chemistry 44 3816-3820, (2009)

Substrate specificity in phospholipid transformations by plant phospholipase D isoenzymes
Dippe, M., Ulbrich-Hofmann, R.
Phytochemistry 70 361-365, (2009)

Retention data from reverse-phase high-performance thin-layer chromatography in characterization of some bis-salicylic acid derivatives
Djakovic-Sekulic, T., Perisic-Janjic, N., Djurendi, E.
Biomedical Chromatography 23 881-887, (2009)

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions
Ertl, P., Schuffenhauer, A.
Journal of cheminformatics 1 1-11, (2009)

Journal of Cheminformatics
Ertl, P., Schuffenhauer, A.
Journal of Cheminformatics 1 8, (2009)

Effect of organic solvents on enzyme-catalyzed synthesis of biodiesel
Fu, B., Vasudevan, P.T.
Energy & Fuels 23 4105-4111, (2009)

Crystal Structures of Cytochrome P450 2B4 in Complex with the Inhibitor 1-Biphenyl-4-methyl-1 H-imidazole: Ligand-Induced Structural Response through $\alpha$-Helical Repositioning
Gay, S.C., Sun, L., Maekawa, K., Halpert, J.R., Stout, C.D.
Biochemistry 48 4762-4771, (2009)

Making Epothilones Fluoresce: Design, Synthesis, and Biological Characterization of a Fluorescent N12-Aza-Epothilone (Azathilone)
Gertsch, J., Feyen, F., Butzberger, A., Gerber, B., Pfeiffer, B., Altmann, K.H.
ChemBioChem 10 2513-2521, (2009)

Synthesis and Herbicidal Activities of Novel 4-(4-(5-methyl-3-arylisoxazol-4-yl) thiazol-2-yl) piperidyl Carboxamides and Thiocarboxamides
Hu, D.J., Liu, S.F., Huang, T.H., Tu, H.Y., Zhang, A.D.
Molecules 14 1288-1303, (2009)

Journal of Cheminformatics
Ihlenfeldt, W.D., Bolton, E.E., Bryant, S.H.
Journal of Cheminformatics 1 20, (2009)

The PubChem chemical structure sketcher
Ihlenfeldt, W.D., Bolton, E.E., Bryant, S.H.
Journal of cheminformatics 1 1-9, (2009)

Automated docking screens: a feasibility study
Irwin, J.J., Shoichet, B.K., Mysinger, M.M., Huang, N., Colizzi, F., Wassam, P., Cao, Y.
Journal of medicinal chemistry 52 5712-5720, (2009)

Screening of some saponins and phenolic components of Tribulus terrestris and Smilax excelsa as MDR modulators
Ivanova, A., Serly, J., Dinchev, D., Ocsovszki, I., Kostova, I., Molnar, J.
In Vivo 23 545, (2009)

New enzyme-activated solubility-switchable contrast agent for magnetic resonance imaging: from synthesis to in vivo imaging
Jastrzȩbska, B., Lebel, R., Therriault, H., McIntyre, J.O., Escher, E., Guérin, B., Paquette, B., Neugebauer, W.A., Lepage, M.
Journal of medicinal chemistry 52 1576-1581, (2009)

Lathyrane diterpenes from Euphorbia lathyris as modulators of multidrug resistance and their crystal structures
Jiao, W., Dong, W., Li, Z., Deng, M., Lu, R.
Bioorganic & medicinal chemistry 17 4786-4792, (2009)

Synthesis, antiplatelet and in silico evaluations of novel N-substituted-phenylamino-5-methyl-1H-1, 2, 3-triazole-4-carbohydrazides
Jordao, A.K., Ferreira, V.F., Lima, E.S., de Souza, M.C.B.V., Carlos, E.C.L., Castro, H.C., Geraldo, R.B., Rodrigues, C.R., Almeida, M.C.B., Cunha, A.C.
Bioorganic & medicinal chemistry 17 3713-3719, (2009)

Preparation and In Vitro Evaluation of Monoquaternary Inhibitors of Brain Cholinesterases
Jun, D., Paar, M., Binder, J., Marek, J., Pohanka, M., Stodulka, P., Kuca, K.
Letters in Organic Chemistry 6 500-503, (2009)

1-Arylmethyl-2, 3-dioxo-2, 3-dihydroindole thiosemicarbazones as leads for developing cytotoxins and anticonvulsants
Karki, S.S., Bahaduria, V.S., Rana, V., Kumar, S., Subbaro, P.G., Das, U., Balzarini, J., De Clercq, E., Dimmock, J.R.
Journal of enzyme inhibition and medicinal chemistry 24 537-544, (2009)

The integrity of the glycine co-agonist binding site of N-methyl-D-aspartate receptors is a functional quality control checkpoint for cell surface delivery
Kenny, A.V., Cousins, S.L., Pinho, L., Stephenson, F.A.
Journal of Biological Chemistry 284 324, (2009)

In Silico Prediction of Drug Permeability Across Buccal Mucosa
Kokate, A., Li, X., Williams, P.J., Singh, P., Jasti, B.R.
Pharmaceutical research 26 1130-1139, (2009)

Searching for Disease Modifiers—PKC Activation and HDAC Inhibition—A Dual Drug Approach to Alzheimer's Disease that Decreases A$\beta$ Production while Blocking Oxidative Stress
Kozikowski, A.P., Chen, Y., Subhasish, T., Lewin, N.E., Blumberg, P.M., Zhong, Z., D'Annibale, M.A., Wang, W.L., Shen, Y., Langley, B.
ChemMedChem 4 1095-1105, (2009)

Stabilization of the Nitric Oxide (NO) Prodrugs and Anticancer Leads, PABA/NO and Double JS-K, through Incorporation into PEG-Protected Nanoparticles
Kumar, V., Hong, S.Y., Maciag, A.E., Saavedra, J.E., Adamson, D.H., Prud’homme, R.K., Keefer, L.K., Chakrapani, H.
Molecular pharmaceutics 7 291-298, (2009)

Analogues of 2-aminopyridine-based selective inhibitors of neuronal nitric oxide synthase with increased bioavailability
Lawton, G.R., Ranaivo, H.R., Chico, L.K., Ji, H., Xue, F., Martasek, P., Roman, L.J., Martin Watterson, D., Silverman, R.B.
Bioorganic & medicinal chemistry 17 2371-2380, (2009)

Novel E. coli [beta]-ketoacyl-acyl carrier protein synthase III inhibitors as targeted antibiotics
Lee, J.Y., Jeong, K.W., Lee, J.U., Kang, D.I., Kim, Y.
Bioorganic & Medicinal Chemistry 17 1506-1513, (2009)

Automated genome mining for natural products
Li, M.H.T., Ung, P.M.U., Zajkowski, J., Garneau-Tsodikova, S., Sherman, D.H.
BMC bioinformatics 10 185, (2009)

Investigation of the Relative Cellular Permeability of DNA-Binding Pyrrole- Imidazole Polyamides
Liu, B., Kodadek, T.
Journal of medicinal chemistry 52 4604-4612, (2009)

Absorption and disposition of ginsenosides after oral administration of Panax notoginseng extract to rats
Liu, H., Yang, J., Du, F., Gao, X., Ma, X., Huang, Y., Xu, F., Niu, W., Wang, F., Mao, Y., others
Drug Metabolism and Disposition 37 2290, (2009)

Calculation of molecular lipophilicity: State-of-the-art and comparison of log P methods on more than 96,000 compounds
Mannhold, R., Poda, G.I., Ostermann, C., Tetko, I.V.
Journal of pharmaceutical sciences 98 861-893, (2009)

Tabernines A- C, $\beta$-Carbolines from the Leaves of Tabernaemontana elegans
Mansoor, T.A., Ramalhete, C., Molnár, J., Mulhovo, S., Ferreira, M.J.U.
Journal of natural products 72 1147-1150, (2009)

MMsINC: a large-scale chemoinformatics database
Masciocchi, J., Frau, G., Fanton, M., Sturlese, M., Floris, M., Pireddu, L., Palla, P., Cedrati, F., Rodriguez-Tome, P., Moro, S.
Nucleic Acids Research 37 D284, (2009)

RP-HPLC determination of lipophilicity in series of quinoline derivatives
Musiol, R., Jampilek, J., Podeszwa, B., Finster, J., Tabak, D., Dohnal, J., Polanski, J.
Central European Journal of Chemistry 7 586-597, (2009)

QSAR application for the prediction of compound permeability with in silico descriptors in practical use
Nakao, K., Fujikawa, M., Shimizu, R., Akamatsu, M.
Journal of computer-aided molecular design 23 309-319, (2009)

Synthesis and antiviral activity of [beta]-carboline derivatives bearing a substituted carbohydrazide at C-3 against poliovirus and herpes simplex virus (HSV-1)
Nazari Formagio, A.S., Santos, P.R., Zanoli, K., Ueda-Nakamura, T., Dusman Tonin, L.T., Nakamura, C.V., Sarragiotto, M.H.
European journal of medicinal chemistry 44 4695-4701, (2009)

The cytotoxic properties and preferential toxicity to tumour cells displayed by some 2, 4-bis (benzylidene)-8-methyl-8-azabicyclo [3.2. 1] octan-3-ones and 3, 5-bis (benzylidene)-1-methyl-4-piperidones
Pati, H.N., Das, U., Das, S., Bandy, B., De Clercq, E., Balzarini, J., Kawase, M., Sakagami, H., Quail, J.W., Stables, J.P., others
European journal of medicinal chemistry 44 54-62, (2009)

Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors
Perez-Pineiro, R., Burgos, A., Jones, D.C., Andrew, L.C., Rodriguez, H., Suarez, M., Fairlamb, A.H., Wishart, D.S.
Journal of medicinal chemistry 52 1670-1680, (2009)

Optimization of Chromatographic Systems for Determination of Lipophilicity for Selected Isoquinoline Alkaloids
Petruczynik, A.
Journal of Liquid Chromatography & Related Technologies 32 2265-2280, (2009)

Synthesis, biological evaluation, and molecular modeling of oleuropein and its semisynthetic derivatives as cyclooxygenase inhibitors
Procopio, A., Alcaro, S., Nardi, M., Oliverio, M., Ortuso, F., Sacchetta, P., Pieragostino, D., Sindona, G.
Journal of agricultural and food chemistry 57 11161-11167, (2009)

New potent P-glycoprotein modulators with the cucurbitane scaffold and their synergistic interaction with doxorubicin on resistant cancer cells
Ramalhete, C., Molnar, J., Mulhovo, S., Rosario, V.E., Ferreira, M.J.U.
Bioorganic & medicinal chemistry 17 6942-6951, (2009)

Hmrbase: a database of hormones and their receptors
Rashid, M., Singla, D., Sharma, A., Kumar, M., Raghava, G.P.S.
BMC genomics 10 307, (2009)

New 1H-Pyrazole-4-Carboxamides with Antiplatelet Activity
Rehse, K., Kotthaus, J., Khadembashi, L.
Archiv der Pharmazie 342 27-33, (2009)

Molecular structure, lipophilicity, solubility, absorption, and polar surface area of novel anticoagulant agents
Remko, M.
Journal of Molecular Structure: THEOCHEM 916 76-85, (2009)

Theoretical study of molecular structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some hypoglycemic agents
Remko, M.
Journal of Molecular Structure: THEOCHEM 897 73-82, (2009)

Exploration of chemical space for drug discovery by database generation
Reymond, J.L., NGUYEN, K.T.
Chimica oggi 27 37-40, (2009)

Capsule anchoring in Bacillus anthracis occurs by a transpeptidation reaction that is inhibited by capsidin
Richter, S., Anderson, V.J., Garufi, G., Lu, L., Budzik, J.M., Joachimiak, A., He, C., Schneewind, O., Missiakas, D.
Molecular microbiology 71 404-420, (2009)

Molecular dynamic simulations of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitor
Salsbury, F.R., Crowder, M.W., Kingsmore, S.F., Huntley, J.J.A.
Journal of molecular modeling 15 133-145, (2009)

Variation of protein binding cavity volume and ligand volume in protein-ligand complexes
Saranya, N., Selvaraj, S.
Bioorganic & medicinal chemistry letters 19 5769-5772, (2009)

Competition between COX-2 inhibitors and some other drugs for binding sites on human serum albumin.
Seedher, N., Bhatia, S.
Drug metabolism and drug interactions 24 37, (2009)

Mechanism of interaction of hypoglycemic agents glimepiride and glipizide with human serum albumin
Seedher, N., Kanojia, M.
Central European Journal of Chemistry 7 96-104, (2009)

Genome wide analysis and comparative docking studies of new diaryl furan derivatives against human cyclooxygenase-2, lipoxygenase, thromboxane synthase and prostacyclin synthase enzymes involved in inflammatory pathway
Sekhar, P.N., Reddy, L.A., De Maeyer, M., Kumar, K.P., Srinivasulu, YS, Sunitha, MSL, Sphoorthi, ISN, Jayasree, G., Rao, A.M., Kothekar, VS, others
Journal of Molecular Graphics and Modelling 28 313-329, (2009)

Rational Design, Synthesis and Computational Structure--activity relationship of Novel 3-(4-chlorophenyl)-5-(3-hydroxy-4-etoxyphenyl)-4, 5-dihydro-1H-pyrazole-1-carboxamide
Singh, YP
Iranian Journal of Biotechnology (IJB) 7 309-319, (2009)

Antimicrobial Properties of 4-Aryl-3-(2-methyl-furan-3-yl)-$\Delta$ 2-1, 2, 4-triazoline-5-thiones
Siwek, A., Wujec, M., Stefanska, J., Paneth, P.
Phosphorus, Sulfur, and Silicon and the Related Elements 184 3149-3159, (2009)

Large-Scale Evaluation of log P Predictors: Local Corrections May Compensate Insufficient Accuracy and Need of Experimentally Testing Every Other Compound
Tetko, I.V., Poda, G.I., Ostermann, C., Mannhold, R.
Chemistry & Biodiversity 6 1837-1844, (2009)

Synthesis, antichagasic in vitro evaluation, cytotoxicity assays, molecular modeling and SAR/QSAR studies of a 2-phenyl-3-(1-phenyl-1H-pyrazol-4-yl)-acrylic acid benzylidene-carbohydrazide series
Vera-DiVaio, M.A.F., Freitas, A.C.C., Castro, H.C., de Albuquerque, S., Cabral, L.M., Rodrigues, C.R., Albuquerque, M.G., Martins, R.C.A., Henriques, M.G.M.O., Dias, L.R.S.
Bioorganic & Medicinal Chemistry 17 295-302, (2009)

Synthesis and antimycobacterial activity of N'-[(E)-(monosubstituted-benzylidene)]-2-pyrazinecarbohydrazide derivatives
Vergara, F.M.F., Lima, C.H.S., Henriques, M.G.M., others
European journal of medicinal chemistry 44 4954-4959, (2009)

Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA $\alpha$3 Modulators
Vijayan, RSK, Bera, I., Prabu, M., Saha, S., Ghoshal, N.
Journal of chemical information and modeling 49 2498-2511, (2009)

Structure-based virtual ligand screening: recent success stories
Villoutreix, B.O., Eudes, R., Miteva, M.A.
Combinatorial Chemistry &\# 38; High Throughput Screening 12 1000-1016, (2009)

Two-step enzymatic selective synthesis of water-soluble ketoprofen-saccharide conjugates in organic media
Wang, H.Y., Li, C., Wang, N., Li, K., Feng, X.W., He, T., Yu, X.Q.
Bioorganic & medicinal chemistry 17 1905-1910, (2009)

Efficient synthesis of arrays of amino acid derived Ugi products with subsequent amidation
Wang, W., Dömling, A.
Journal of Combinatorial Chemistry 11 403-409, (2009)

Predicting skin permeability using liposome electrokinetic chromatography
Wang, Y., Sun, J., Liu, H., Liu, J., Zhang, L., Liu, K., He, Z.
Analyst 134 267-272, (2009)

Effects of the N-terminal acylamido group of imidazole-and pyrrole-containing polyamides on DNA sequence specificity and binding affinity
Westrate, L., Mackay, H., Brown, T., Nguyen, B., Kluza, J., Wilson, W.D., Lee, M., Hartley, J.A.
Biochemistry 48 5679-5688, (2009)

Glucuronidation of Dihydrotestosterone and Trans-androsterone by Recombinant UGT1A4: Evidence for Multiple UGT1A4 Aglycone Binding Sites
Zhou, J., Tracy, T.S., Remmel, R.P.
Drug Metabolism and Disposition 2 12-21, (2009)

Structural determinants of inhibitor interaction with the human organic cation transporter OCT2 (SLC22A2)
Zolk, O., Solbach, T.F., Konig, J., Fromm, M.F.
Naunyn-Schmiedeberg's archives of pharmacology 379 337-348, (2009)

Antinociceptive properties of caffeic acid derivatives in mice
de Campos Buzzi, F., Franzoi, C.L., Antonini, G., Fracasso, M., others
European journal of medicinal chemistry 44 4596-4602, (2009)

Comparative docking studies of CYP1b1 and its PCG-associated mutant forms
Achary, M.S., Nagarajaram, H.A.
Journal of biosciences 33 699-713, (2008)

PURY: a database of geometric restraints of hetero compounds for refinement in complexes with macromolecular structures
Andrejasic, M., Praznikar, J., Turk, D.
Acta Crystallographica Section D: Biological Crystallography 64 1093-1109, (2008)

In silico prediction of novel phosphodiesterase type-5 inhibitors derived from Sildenafil, Vardenafil and Tadalafil
Antunes, J.E., Freitas, M.P., da Cunha, E.F.F., Ramalho, T.C., Rittner, R.
Bioorganic & medicinal chemistry 16 7599-7606, (2008)

Synthesis, cytotoxicity, and anti-Trypanosoma cruzi activity of new chalcones
Aponte, J.C., Verástegui, M., Málaga, E., Zimic, M., Quiliano, M., Vaisberg, A.J., Gilman, R.H., Hammond, G.B.
Journal of medicinal chemistry 51 6230-6234, (2008)

Xi. Chemical Software Programs
Applet, D.
The Practice of Medicinal Chemistry 265, (2008)

Photoinduced electron transfer between hen egg white lysozyme and anticancer drug menadione
Banerjee, S., Dutta Choudhury, S., Dasgupta, S., Basu, S.
Journal of Luminescence 128 437-444, (2008)

Design of Anticancer Agents Utilizing Streptozocin for In Silico Optimization of Properties and Pattern Recognition Identification of Group Features
Bartzatt, R.
The Open Medicinal Chemistry Journal 2 81, (2008)

Transport cycle intermediate in small multidrug resistance protein is revealed by substrate fluorescence
Basting, D., Lorch, M., Lehner, I., Glaubitz, C.
The FASEB Journal 22 365, (2008)

Synthesis, In Vitro Evaluations and Structure-Activity Assessment of Pyrrole Hydrazones as Potential Tuberculostatics
Bijev, A.
Letters in Drug Design &\# 38; Discovery 5 15-24, (2008)

The Calculation of Polar Surface Area from First Principles: An Application of Quantum Chemical Topology to Drug Design
Bytheway, I., Darley, M.G., Popelier, P.L.A.
ChemMedChem 3 445-453, (2008)

Fe (II) is the native cofactor for Escherichia coli methionine aminopeptidase
Chai, S.C., Wang, W.L., Ye, Q.Z.
Journal of Biological Chemistry 283 26879, (2008)

Stoichiometry and physical chemistry of promiscuous aggregate-based inhibitors
Coan, K.E.D., Shoichet, B.K.
Journal of the American Chemical Society 130 9606-9612, (2008)

E, E-2-Benzylidene-6-(nitrobenzylidene) cyclohexanones: Syntheses, cytotoxicity and an examination of some of their electronic, steric, and hydrophobic properties
Das, U., Doroudi, A., Das, S., Bandy, B., Balzarini, J., De Clercq, E., Dimmock, J.R.
Bioorganic & medicinal chemistry 16 6261-6268, (2008)

1-[4-(2-Aminoethoxy) phenylcarbonyl]-3, 5-bis-(benzylidene)-4-oxopiperidines: A novel series of highly potent revertants of P-glycoprotein associated multidrug resistance
Das, U., Molnar, J., Barath, Z., Bata, Z., Dimmock, J.R.
Bioorganic & medicinal chemistry letters 18 3484-3487, (2008)

Study of the retention of aroma components by cyclodextrins by static headspace gas chromatography
Decock, G., Landy, D., Surpateanu, G., Fourmentin, S.
Journal of Inclusion Phenomena and Macrocyclic Chemistry 62 297-302, (2008)

Fragment-based de novo ligand design by multiobjective evolutionary optimization
Dey, F., Caflisch, A.
Journal of chemical information and modeling 48 679-690, (2008)

Phospholipase D-catalyzed synthesis of new phospholipids with polar head groups
Dippe, M., Mrestani-Klaus, C., Schierhorn, A., Ulbrich-Hofmann, R.
Chemistry and physics of lipids 152 71-77, (2008)

Vi. Drug Information
DrugBank, A.
The Practice of Medicinal Chemistry 260, (2008)

Synergistic interaction between p-glycoprotein modulators and epirubicine on resistant cancer cells
Duarte, N., Jardanhazy, A., Molnar, J., Hilgeroth, A., Ferreira, M.J.U.
Bioorganic & medicinal chemistry 16 9323-9330, (2008)

An efficient route into synthetically challenging bridged achiral 1, 2, 4, 5-tetraoxanes with antimalarial activity
Ellis, G.L., Amewu, R., Hall, C., Rimmer, K., Ward, S.A., O'Neill, P.M.
Bioorganic & medicinal chemistry letters 18 1720-1724, (2008)

Natural product-likeness score and its application for prioritization of compound libraries
Ertl, P., Roggo, S., Schuffenhauer, A.
Journal of chemical information and modeling 48 68-74, (2008)

Molecular Dynamics Simulation of the Cooperative Adsorption of Barley Lipid Transfer Protein and cis-Isocohumulone at the Vacuum- Water Interface
Euston, SR, Hughes, P., Naser, M.A., Westacott, RE
Biomacromolecules 9 3024-3032, (2008)

MMsINC?: A New Public Large-Scale Chemoinformatics Database System
Fanton, M., Floris, M., Frau, G., Sturlese, M., Masciocchi, J., Palla, P., Cedrati, F., others
International Conference on Biocomputation, Bioinformatics, and Biomedical Technologies 64-69, (2008)

Synthesis and Antitubercular Evaluation of N-[(E)-(hydroxy, methoxy and ethoxy-substituted-phenyl) Methylidene] isonicotinohydrazide Derivatives
Ferreira, M.L., Goncalves, R.S.B., da Silva, E.T., Lourenco, M.C.S., Vicente, F.R., de Souza, M.V.N.
Letters in Drug Design &\# 38; Discovery 5 137-140, (2008)

Synthesis of naphtho [2, 3-a] phenoxazinium chlorides: Structure-activity relationships of these heterocycles and benzo [a] phenoxazinium chlorides as new antimicrobials
Frade, V.H.J., Sousa, M.J., Moura, J.C.V.P., Goncalves, M.S.T.
Bioorganic & medicinal chemistry 16 3274-3282, (2008)

e-Malaria: the schools Malaria project
Geldhill, R., Kent, S., Milsted, A., Chapman, R., Essex, J.W., Frey, J.G.
Concurrency and Computation: Practice and Experience 20 225-238, (2008)

Computer-aided prediction for medicinal chemistry via the Internet
Geronikaki, A., Druzhilovsky, D., Zakharov, A., Poroikov, V.
SAR and QSAR in Environmental Research 19 27-38, (2008)

Synthesis, lipophilicity study and in vitro evaluation of some rodenticides as acetylcholinesterase reversible inhibitors
Ghadimi, S., Latif Mousavi, S., Javani, Z.
Journal of Enzyme Inhibition and Medicinal Chemistry 23 213-217, (2008)

Enantioselective synthesis of SNAP-7941: chiral dihydropyrimidone inhibitor of MCH1-R
Goss, J.M., Schaus, S.E.
The Journal of organic chemistry 73 7651-7656, (2008)

Identification of complex molecules at surfaces: G-SIMS and SMILES fragmentation pathways
Green, FM, Dell, EJ, Gilmore, IS, Seah, MP
International Journal of Mass Spectrometry 272 38-47, (2008)

Synthesis of chemically functionalized superparamagnetic nanoparticles as delivery vectors for chemotherapeutic drugs
Hanessian, S., Grzyb, J.A., Cengelli, F., Juillerat-Jeanneret, L.
Bioorganic & medicinal chemistry 16 2921-2931, (2008)

Synthesis, antibacterial and antifungal activities of some N-nitroso-2, 6-diarylpiperidin-4-one semicarbazones and QSAR analysis
Hemalatha, T., Imran, PKM, Gnanamani, A., Nagarajan, S.
Nitric Oxide 19 303-311, (2008)

Mechanism of inhibition of HIV-1 reverse transcriptase by the novel broad-range DNA polymerase inhibitor N-$\\$-2-(2-thienyl) acetamide
Herschhorn, A., Oz-Gleenberg, I., Hizi, A.
Biochemistry 47 490-502, (2008)

ANN artificial neural networks AUROC area under the receiver operator characteristic BBB blood-brain barrier Caco-2 adenocarcinoma cell line derived from human colon CART classification and regression trees
Ivanciuc, O.
Molecular drug properties: measurement and prediction 85, (2008)

De novo design and pharmacophore prediction of AADC (aromatic L-amino acid decarboxylase) inhibitors
Jayanthi, J., Usha, V.
International Journal of Medical Engineering and Informatics 1 73-84, (2008)

Transport and metabolism of flavonoids from Chinese herbal remedy Xiaochaihu-tang across human intestinal Caco-2 cell monolayers
Jie-yu, D.A.I., Jun-ling, Y., Chuan, L.I.
Acta Pharmacologica Sinica 29 1086-1093, (2008)

Structure function analysis of Leishmania sirtuin: an ensemble of in silico and biochemical studies
Kadam, R.U., Tavares, J., others
Chemical Biology & Drug Design 71 501-506, (2008)

Computer-aided drug discovery and development (CADDD): In silico-chemico-biological approach
Kapetanovic, IM
Chemico-biological interactions 171 165-176, (2008)

Thermodynamic behavior of glassy state of structurally related compounds
Kaushal, A.M., Bansal, A.K.
European Journal of Pharmaceutics and Biopharmaceutics 69 1067-1076, (2008)

In vitro stability and permeability studies of liposomal delivery systems for a novel lipophilic endomorphin 1 analogue
Koda, Y., Liang, M.T., Blanchfield, J.T., Toth, I.
International journal of pharmaceutics 356 37-43, (2008)

Discovery of New Inhibitors of d-Alanine: d-Alanine Ligase by Structure-Based Virtual Screening†
Kovač, A., Konc, J., Vehar, B., Bostock, J.M., Chopra, I., Janežič, D., Gobec, S.
Journal of medicinal chemistry 51 7442-7448, (2008)

Antibacterial profile against drug-resistant Staphylococcus epidermidis clinical strain and structure-activity relationship studies of 1H-pyrazolo [3, 4-b] pyridine and thieno [2, 3-b] pyridine derivatives
Leal, B., Afonso, I.F., Rodrigues, C.R., Abreu, P.A., Garrett, R., Pinheiro, L.C.S., Azevedo, A.R., Borges, J.C., Vegi, P.F., Santos, C.C.C., others
Bioorganic & medicinal chemistry 16 8196-8204, (2008)

Double Emulsion-Templated Nanoparticle Colloidosomes with Selective Permeability
Lee, D., Weitz, D.A.
Advanced Materials 20 3498-3503, (2008)

Site-specific labeling of annexin V with F-18 for apoptosis imaging
Li, X., Link, J.M., Stekhova, S., Yagle, K.J., Smith, C., Krohn, K.A., Tait, J.F.
Bioconjugate chemistry 19 1684-1688, (2008)

Evaluation of novel Hyphodermin derivatives as Glycogen Phosphorylase a inhibitors
Loughlin, W.A., Pierens, G.K., Petersson, M.J., Henderson, L.C., Healy, P.C.
Bioorganic & medicinal chemistry 16 6172-6178, (2008)

Plasma and urinary tanshinol from Salvia miltiorrhiza (Danshen) can be used as pharmacokinetic markers for cardiotonic pills, a cardiovascular herbal medicine
Lu, T., Yang, J., Gao, X., Chen, P., Du, F., Sun, Y., Wang, F., Xu, F., Shang, H., Huang, Y., others
Drug Metabolism and Disposition 36 1578, (2008)

Platensimycin: a promising antimicrobial targeting fatty acid synthesis
Manallack, DT, Crosby, IT, Khakham, Y., Capuano, B.
Current medicinal chemistry 15 705-710, (2008)

Estimation of the extent of the water-rich layer associated with the silica surface in hydrophilic interaction chromatography
McCalley, D.V., Neue, U.D.
Journal of Chromatography A 1192 225-229, (2008)

RP TLC Determination of the Lipophilicity of New 10-Substituted 2, 7-Diazaphenothiazines*
Morak-Mlodawska, B., Pluta, K.
Journal of Liquid Chromatography & Related Technologies 31 611-618, (2008)

Computational designing of new inhibitors against COX-2 involved in human diseases based on binding energy calculations
Nataraj Sekhar, P., Kavi Kishor, PB, Sunita, MSL, Premkumar, E., Ananda Reddy, L.
International Journal of Integrative Biology 2 182, (2008)

Discovery of NMDA glycine site inhibitors from the chemical universe database GDB
Nguyen, K.T., Syed, S., Urwyler, S., Bertrand, S., Bertrand, D., Reymond, J.L.
ChemMedChem 3 1520-1524, (2008)

Cytotoxic 3, 5-bis (benzylidene) piperidin-4-ones and N-acyl analogs displaying selective toxicity for malignant cells
Pati, H.N., Das, U., Quail, J.W., Kawase, M., Sakagami, H., Dimmock, J.R.
European journal of medicinal chemistry 43 1-7, (2008)

RPTLC study of QSRR and QSAR for some benzimidazole derivatives
Perisic-Janjic, N.U., Podunavac-Kuzmanovic, S.O.
JPC-Journal of Planar Chromatography-Modern TLC 21 135-141, (2008)

Identification of a potential lead structure for designing new antimicrobials to treat infections caused by Staphylococcus epidermidis-resistant strains
Pinheiro, L.C.S., Abreu, P.A., Afonso, I.F., Leal, B., Correa, L.C.D., Borges, J.C., Marques, I.P., Lourenco, A.L., Sathler, P., dos Santos, A.L., others
Current microbiology 57 463-468, (2008)

Synthesis of new 4-(phenylamino) thieno [2, 3-b] pyridines and derivatives of the novel benzo [b] thieno [3, 2-h]-1, 6-naphthyridine tetracyclic system
Pinheiro, L.C.S., Borges, J.C., Oliveira, C.D., Ferreira, V.F., Romeiro, G.A., Marques, I.P., Abreu, P.A., Frugulheti, I.C.P.P., Rodrigues, C.R., Albuquerque, M.G., others
Arkivoc 14 77-87, (2008)

Tyr-51 is the proton donor-acceptor for NAD (H)-dependent interconversion of xylose and xylitol by Candida tenuis xylose reductase (AKR2B5)
Pival, S.L., Klimacek, M., Kratzer, R., Nidetzky, B.
FEBS letters 582 4095-4099, (2008)

The effect of lipophilicity on the antibacterial activity of some 1-benzylbenzimidazole derivatives
Podunavac-Kuzmanovic, SO, Cvetkovic, DD, Barna, DJ
Journal of the Serbian Chemical Society 73 967-978, (2008)

Association (micellization) and partitioning of aglycon triterpenoids
Rafat, M., Fong, K.W., Goldsipe, A., Stephenson, B.C., Coradetti, S.T., Sambandan, TG, Sinskey, A.J., Rha, C.K.
Journal of colloid and interface science 325 324-330, (2008)

Design, Synthesis, and Biological Testing of 4$\beta$-[(4-Substituted)-1, 2, 3-triazol-1-yl] podophyllotoxin Analogues as Antitumor Agents
Reddy, P.B., Paul, D.V., Agrawal, S.K., Saxena, A.K., Kumar, H., Qazi, G.N.
Archiv der Pharmazie 341 126-131, (2008)

Reversible Binding of Antidiabetic Drugs, Repaglinide and Gliclazide, with Human Serum Albumin
Seedher, N., Kanojia, M.
Chemical Biology & Drug Design 72 290-296, (2008)

Antiproliferation Inhibitors Targeting Aurora Kinases
Shakalya, K., Mahadevan, D.
Checkpoint Responses in Cancer Therapy 243-269, (2008)

1-Toluene-sulfonyl-3-[(3'-hydroxy-5'-substituted)-[gamma]-butyrolactone]-indoles: Synthesis, COX-2 inhibition and anti-cancer activities
Singh, P., Mittal, A., Bhardwaj, A., Kaur, S., Kumar, S.
Bioorganic & medicinal chemistry letters 18 85-89, (2008)

2, 3, 5-Substituted tetrahydrofurans: COX-2 inhibitory activities of 5-hydroxymethyl-/carboxyl-2, 3-diaryl-tetrahydro-furan-3-ols
Singh, P., Mittal, A., Kaur, S., Kumar, S.
European journal of medicinal chemistry 43 2792-2799, (2008)

Synthesis and theoretical characterization of some new 4-substituted-1, 3-diphenyl-5-thioxo-4, 5-dihydro-1H-1, 2, 4-triazoles with potential pharmacological activity
Siwek, A., Wujec, M., Dobosz, M., Paneth, P.
Heteroatom Chemistry 19 713-718, (2008)

Assessment for the identification of better HDAC inhibitor class through binding energy calculations and descriptor analysis
Subha, K., Kumar, G.R.
Bioinformation 3 218, (2008)

Reduction of Lipophilicity at the Lipophilic Domain of RXR Agonists Enables Production of Subtype Preference: RXR$\alpha$-Preferential Agonist Possessing a Sulfonamide Moiety
Takamatsu, K., Takano, A., Yakushiji, N., Morishita, K., Matsuura, N., Makishima, M., Ali, H.I., Akaho, E., Tai, A., Sasaki, K., others
ChemMedChem 3 454-460, (2008)

High-throughput evaluation of relative cell permeability between peptoids and peptides
Tan, N.C., Yu, P., Kwon, Y.U., Kodadek, T.
Bioorganic & medicinal chemistry 16 5853-5861, (2008)

Internet in Drug Design and Discovery
Tetko, I.V.
Open Applied Informatics Journal 2 18-21, (2008)

Toward prediction of alkane/water partition coefficients
Toulmin, A., Wood, J.M., Kenny, P.W.
Journal of medicinal chemistry 51 3720-3730, (2008)

Facile One-Pot Synthesis and Antimycobacterial Evaluation of Pyrazolo [3, 4-d] pyrimidines
Trivedi, A., Dodiya, D., Surani, J., Jarsania, S., Mathukiya, H., Ravat, N., Shah, V.
Archiv der pharmazie 341 435-439, (2008)

Study on the hydatid cyst membrane: Permeation of model molecules and interactions with drug-loaded nanoparticles
Truong Cong, T., Faivre, V., Nguyen, T.T., Heras, H., Pirot, F., Walchshofer, N., Sarciron, M.E., Falson, F.
International journal of pharmaceutics 353 223-232, (2008)

Prediction of blood-brain partitioning: A model based on ab initio calculated quantum chemical descriptors
Van Damme, S., Langenaeker, W., Bultinck, P.
Journal of Molecular graphics and modelling 26 1223-1236, (2008)

Liposome electrokinetic capillary chromatography in the study of analyte--phospholipid membrane interactions. Application to pesticides and related compounds
Wiedmer, S.K., Kulovesi, P., Riekkola, M.L.
Journal of separation science 31 2714-2721, (2008)

Pivaloyloxymethyl-modified isoprenoid bisphosphonates display enhanced inhibition of cellular geranylgeranylation
Wiemer, A.J., Yu, J.S., Shull, L.W., Barney, R.J., Wasko, B.M., Lamb, K.M., Hohl, R.J., Wiemer, D.F.
Bioorganic & medicinal chemistry 16 3652-3660, (2008)

A bibliometric analysis of the literature of chemoinformatics
Willett, P.
Aslib Proceedings 60 4-17, (2008)

Portal Elektronicznego Wspomagania Dydaktyki Na Wydziale Chemicznym Politechniki Wroclawskiej
Wroclawskiej, W.C.P., Wyspianskiego, W.
Nowe media w edukacji 2008 157, (2008)

Relative Effects of Surfactants and Humidity on Soil/Air Desorption of Chloroacetanilide and Dinitroaniline Herbicides
Yang, W., Holmén, B.A.
Environmental science & technology 42 6843-6848, (2008)

Modification of the side chain of micromolide, an anti-tuberculosis natural product
Yuan, H., He, R., Wan, B., Wang, Y., Pauli, G.F., Franzblau, S.G., Kozikowski, A.P.
Bioorganic & medicinal chemistry letters 18 5311-5315, (2008)

Recognition Properties of Donor-and Acceptor-Modified Biphenyl-DNA
Zahn, A., Leumann, C.J.
Chemistry--A European Journal 14 1087-1094, (2008)

A new class of analgesic agents toward prostacyclin receptor inhibition: Synthesis, biological studies and QSAR analysis of 1-hydroxyl-2-substituted phenyl-4, 4, 5, 5-tetramethylimidazolines
Zhao, M., Li, Z., Peng, L., Tang, Y.R., Wang, C., Zhang, Z., Peng, S.
European journal of medicinal chemistry 43 1048-1058, (2008)

Automated structure solution with the PHENIX suite
Zwart, P.H., Afonine, P.V., Grosse-Kunstleve, R.W., Hung, L., Ioerger, T.R., McCoy, A.J., McKee, E., Moriarty, N.W., Read, R.J., Sacchettini, J.C., others
Methods In Molecular Biology-Clifton Then Totowa- 426 419, (2008)

Synthesis of new 1-phenyl-3-$\\$-thiourea and urea derivatives with anti-nociceptive activity
dos Santos, L., Lima, L.A., Cechinel-Filho, V., Correa, R., de Campos Buzzi, F., Nunes, R.J.
Bioorganic & medicinal chemistry 16 8526-8534, (2008)

遷移状態データバンク
山口徹, 堀憲次
日本化学会情報化学部会誌 26 126, (2008)

化合物脂水分配系数计算软件及比较研究
苏笠, 杨劲, 王友群, 王广基
中国药科大学学报 39 178-182, (2008)

Synthesis and binding affinity of new pyrazole and isoxazole derivatives as potential atypical antipsychotics
Barcelo, M., Ravina, E., Masaguer, C.F., Dominguez, E., Areias, F.M., Brea, J., Loza, M.I.
Bioorganic & medicinal chemistry letters 17 4873-4877, (2007)

Antibacterial Activity of Dipeptide Constructs of Acetylsalicylic Acid and Nicotinic Acid
Bartzatt, R., Cirillo, S.L.G., Cirillo, J.D.
Drug Delivery 14 105-109, (2007)

Alkylation activity and molecular properties of two antineoplastic agents that utilise indometacin and a conjugate of aspirin with 2-aminonicotinic acid to transport nitrogen mustard groups
Bartzatt, R.
Drugs in R&\# 38; D 8 363-372, (2007)

Design and analysis of small-molecule antineoplastic agents targeting brain tumors by utilizing pattern recognition methods and in silico optimized pharmaceutical properties
Bartzatt, R.
Medicinal Chemistry Research 16 436-448, (2007)

Combined drug design of potential Mycobacterium tuberculosis and HIV-1 inhibitors: 3’, 4’-di-substituted-4'H-spiro [isothiochromene-3, 5'-isoxazol]-4 (1H)-one
Bennani, B., Kerbal, A., Daoudi, M., Baba, B.F., Al Houari, G., Jalbout, AF, Mimouni, M., Benazza, M., Demailly, G., Akkurt, M., others
Arkivoc 16 19-40, (2007)

P56 LCK inhibitor identification by pharmacophore modelling and molecular docking
Bharatham, N., Bharatham, K., Lee, K.W.
Bulletin-Korean Chemical Society 28 200, (2007)

Pharmacophore identification and virtual screening for methionyl-tRNA synthetase inhibitors
Bharatham, N., Bharatham, K., Lee, K.W.
Journal of Molecular Graphics and Modelling 25 813-823, (2007)

Incorporation of Phospholipids Enhances Cellular Uptake and Retention of Surfactant-Polymer Nanoparticles
Chavanpatil, M.D., Handa, H., Mao, G., Panyam, J.
Journal of Biomedical Nanotechnology 3 291-296, (2007)

Biodegradable fumarate-based polyHIPEs as tissue engineering scaffolds
Christenson, E.M., Soofi, W., Holm, J.L., Cameron, N.R., Mikos, A.G.
Biomacromolecules 8 3806-3814, (2007)

Docking and quantum mechanic studies on cholinesterases and their inhibitors
Correa-Basurto, J., Flores-Sandoval, C., Marin-Cruz, J., Rojo-Dominguez, A., Espinoza-Fonseca, L.M., Trujillo-Ferrara, J.G.
European journal of medicinal chemistry 42 10-19, (2007)

Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries
Deschamps, J.D., Gautschi, J.T., Whitman, S., Johnson, T.A., Gassner, N.C., Crews, P., Holman, T.R.
Bioorganic & medicinal chemistry 15 6900-6908, (2007)

Apoptosis induction and modulation of P-glycoprotein mediated multidrug resistance by new macrocyclic lathyrane-type diterpenoids
Duarte, N., Varga, A., Cherepnev, G., Radics, R., Molnar, J., Ferreira, M.J.U.
Bioorganic & medicinal chemistry 15 546-554, (2007)

Solubilization of Amphiphilic Carboxylic Acids in Nonionic Micelles: Determination of Partition Coefficients from p K a Measurements and NMR Experiments
Dupont-Leclercq, L., Giroux, S., Henry, B., Rubini, P.
Langmuir 23 10463-10470, (2007)

Designing drugs on the internet? Free web tools and services supporting medicinal chemistry
Ertl, P., Jelfs, S.
Current topics in medicinal chemistry 7 1491-1501, (2007)

Bioinformatics for lipidomics
Fahy, E., Cotter, D., Byrnes, R., Sud, M., Maer, A., Li, J., Nadeau, D., Zhau, Y., Subramaniam, S.
Methods in enzymology 432 247-273, (2007)

Computational approaches to determine drug solubility
Faller, B., Ertl, P.
Advanced drug delivery reviews 59 533-545, (2007)

Epothilones as lead structures for the synthesis-based discovery of new chemotypes for microtubule stabilization
Feyen, F., Cachoux, F., Gertsch, J., Wartmann, M., Altmann, K.H.
Accounts of chemical research 41 21-31, (2007)

Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery
Fink, T., Reymond, J.L.
Journal of chemical information and modeling 47 342-353, (2007)

Chemometric analysis of retention data from salting-out thin-layer chromatography in relation to structural parameters and biological activity of chosen sulphonamides
Flieger, J., Swieboda, R., Tatarczak, M.
Journal of Chromatography B 846 334-340, (2007)

Insilico Modeling And Docking Studies Of New Delhi Metallo Beta Lactamase-1 (Super Bug)
Ganugapati, D.R.J., Mukkavalli, S.V., Atimamula, S., Sai, D.R.K.S.R.S.
International Journal of Engineering Science 3 6900-6908, (2007)

The environmental fate of organic pollutants through the global microbial metabolism
Gomez, M.J., Pazos, F., Guijarro, F.J., De Lorenzo, V., Valencia, A.
Molecular Systems Biology 3 21-31, (2007)

A database of historically-observed chemical replacements
Haubertin, D.Y., Bruneau, P.
Journal of chemical information and modeling 47 1294-1302, (2007)

De novo parallel design, synthesis and evaluation of inhibitors against the reverse transcriptase of human immunodeficiency virus type-1 and drug-resistant variants
Herschhorn, A., Lerman, L., Weitman, M., Gleenberg, I.O., Nudelman, A., Hizi, A.
Journal of medicinal chemistry 50 2370-2384, (2007)

Improving the drug selection and development process for combination devices
Hupcey, M.A.Z., Ekins, S.
Drug discovery today 12 844-852, (2007)

Structural requirements for optimized delivery, inhibition of oxidative stress, and antiapoptotic activity of targeted nitroxides
Jiang, J., Kurnikov, I., Belikova, N.A., Xiao, J., Zhao, Q., Amoscato, A.A., Braslau, R., Studer, A., Fink, M.P., Greenberger, J.S., others
Journal of Pharmacology and Experimental Therapeutics 320 1050, (2007)

Structural variation governs substrate specificity for organic anion transporter (OAT) homologs
Kaler, G., Truong, D.M., Khandelwal, A., Nagle, M., Eraly, S.A., Swaan, P.W., Nigam, S.K.
Journal of Biological Chemistry 282 23841, (2007)

Effectiveness of novel imidazole-dioxolane heme oxygenase inhibitors in renal proximal tubule epithelial cells
Kinobe, R.T., Ji, Y., Vlahakis, J.Z., Motterlini, R., Brien, J.F., Szarek, W.A., Nakatsu, K.
Journal of Pharmacology and Experimental Therapeutics 323 763, (2007)

2. Drug Design and Relationship of Functional Groups to Pharmacologic Activity
Knittel, J.J., Zavod, R.M.
Foye's principles of medicinal chemistry 26, (2007)

Synthesis of some novel heterocyclic compounds derived from diflunisal hydrazide as potential anti-infective and anti-inflammatory agents
Kucukguzel, S.G., Kucukguzel, I., Tatar, E., Rollas, S., Sahin, F., Gulluce, M., De Clercq, E., Kabasakal, L.
European journal of medicinal chemistry 42 893-901, (2007)

Adenosine kinase inhibitor design based on pharmacophore modeling
Lee, Y., Bharatham, N., Bharatham, K., Lee, K.W.
Bulletin-Korean Chemical Society 28 561, (2007)

Predictive toxinology: An initial foray using calculated molecular descriptors to describe toxicity using saxitoxins as a model
Llewellyn, L.E.
Toxicon 50 901-913, (2007)

Asymmetric Mannich Reaction of Dicarbonyl Compounds with $\alpha$-Amido Sulfones Catalyzed by Cinchona Alkaloids and Synthesis of Chiral Dihydropyrimidones
Lou, S., Dai, P., Schaus, S.E.
The Journal of organic chemistry 72 9998-10008, (2007)

Evaluation of anti-tubercular activity of nicotinic and isoniazid analogues
Lourenco, M.C.S., de Souza, M.V.N., Pinheiro, A.C., Ferreira, M.L., Goncalves, R.S.B., Nogueira, T.C.M., Peraltab, M.A.
Arkivoc 15 181-191, (2007)

Relationship between physicochemical properties, lipophilicity parameters, and local anesthetic activity of dibasic esters of phenylcarbamic acid
Malik, I., Sedlarova, E., Csollei, J., Andriamainty, F., Cizmarik, J.
Chemical Papers 61 206-213, (2007)

Design, Synthesis, and Pharmacological Evaluation of Mefloquine-Based Ligands as Novel Antituberculosis Agents
Mao, J., Wang, Y., Wan, B., Kozikowski, A.P., Franzblau, S.G.
ChemMedChem 2 1624-1630, (2007)

PASS-predicted design, synthesis and biological evaluation of cyclic nitrones as nootropics
Marwaha, A., Goel, RK, Mahajan, M.P.
Bioorganic & medicinal chemistry letters 17 5251-5255, (2007)

Determination of the Lipophilicity Parameters R M0 and LogP of New Azaphenothiazines by Reversed-Phase Thin-Layer Chromatography
Morak, B., Nowak, M., Pluta, K.
Journal of liquid chromatography & related technologies 30 1845-1854, (2007)

Comparison of the biological properties of several marine sponge-derived sesquiterpenoid quinones
Motti, C.A., Bourguet-Kondracki, M.L., Longeon, A., Doyle, J.R., Llewellyn, L.E., Tapiolas, D.M., Yin, P.
Molecules 12 1376-1388, (2007)

Screening marine fungi for inhibitors of the C4 plant enzyme pyruvate phosphate dikinase: Unguinol as a potential novel herbicide candidate
Motti, C.A., Bourne, D.G., Burnell, J.N., Doyle, J.R., Haines, D.S., Liptrot, C.H., Llewellyn, L.E., Ludke, S., Muirhead, A., Tapiolas, D.M.
Applied and environmental microbiology 73 1921, (2007)

Comparison of methods for calculation of the partition coefficients of selected tocopherols
Niestroj, A.
JPC-Journal of Planar Chromatography-Modern TLC 20 483-486, (2007)

Target, chemical and bioactivity databases-integration is key
Oprea, T.I., Tropsha, A.
Drug Discovery Today: Technologies 3 357-365, (2007)

Molecular modifications of 2-arylidene-1-indanones leading to increased cytotoxic potencies
Pati, H.N., Das, U., Clercq, E.D., Balzarini, J., Dimmock, J.R.
Journal of Enzyme Inhibition and Medicinal Chemistry 22 37-42, (2007)

The crystal structure of cytochrome P460 of Nitrosomonas europaea reveals a novel cytochrome fold and heme-protein cross-link
Pearson, A.R., Elmore, B.O., Yang, C., Ferrara, J.D., Hooper, A.B., Wilmot, C.M.
Biochemistry 46 8340-8349, (2007)

Acidity, lipophilicity, solubility, absorption, and polar surface area of some ACE inhibitors
Remko, M.
Chemical Papers 61 133-141, (2007)

Clustering and rule-based classifications of chemical structures evaluated in the biological activity space
Schuffenhauer, A., Brown, N., Ertl, P., Jenkins, J.L., Selzer, P., Hamon, J.
Journal of chemical information and modeling 47 325-336, (2007)

The scaffold tree-visualization of the scaffold universe by hierarchical scaffold classification
Schuffenhauer, A., Ertl, P., Roggo, S., Wetzel, S., Koch, M.A., Waldmann, H.
Journal of chemical information and modeling 47 47-58, (2007)

Parameter estimation via analysis of fuzzy clusters (PEAF): an algorithm to estimate parameters of agent-based models
Sheikh-Bahaei, S., Ropella, GEP, Hunt, CA
Proceedings of the ISCA 20th International Conference on Comp Appl Ind Engr, ISCA, San Francisco, CA, November 7-9, (2007)

Preparation and ocular pharmacokinetics of ganciclovir liposomes
Shen, Y., Tu, J.
The AAPS journal 9 371-377, (2007)

The Pharmacology of Ro 64-6198, a Systemically Active, Nonpeptide NOP Receptor (Opiate Receptor-Like 1, ORL-1) Agonist with Diverse Preclinical Therapeutic Activity
Shoblock, J.R.
CNS drug reviews 13 107-136, (2007)

Do ligand binding and solvent exclusion alter the electrostatic character within the oxyanion hole of an enzymatic active site?
Sigala, P.A., Fafarman, A.T., Bogard, P.E., Boxer, S.G., Herschlag, D.
Journal of the American Chemical Society 129 12104-12105, (2007)

Acetyl-lysine analog peptides as mechanistic probes of protein deacetylases
Smith, B.C., Denu, J.M.
Journal of Biological Chemistry 282 37256, (2007)

Structural basis for the activity of the RSK-specific inhibitor, SL0101
Smith, J.A., Maloney, D.J., Hecht, S.M., Lannigan, D.A.
Bioorganic & medicinal chemistry 15 5018-5034, (2007)

Design and synthesis of 3, 5-disubstituted benzamide analogues of DNK333 as dual NK1/NK2 receptor probes
Swarna, V.M., Undem, B.J., Korlipara, V.L.
Bioorganic & medicinal chemistry letters 17 890-894, (2007)

Pharmacokinetics of florfenicol, thiamphenicol, and chloramphenicol in turkeys
Switala, M., Hrynyk, R., Smutkiewicz, A., Jaworski, K., Pawlowski, P., Okoniewski, P., Grabowski, T., Debowy, J.
Journal of Veterinary Pharmacology and Therapeutics 30 145-150, (2007)

Diversity-oriented synthesis
Tan, D.S., Schreiber, SL, Kapoor, TM, Wess, G.
Chemical Biology: From Small Molecules to Systems Biology and Drug Design 2 483-518, (2007)

Homology Modeling and Blind Docking Approach Studies of Pig Heart Fumarase
Trujillo-Ferrara, J., Rosales-Hernandez, M.C., Correa-Basurto, J.
Journal of the Mexican Chemical Society 51 148-153, (2007)

Free resources to assist structure-based virtual ligand screening experiments
Villoutreix, B.O., Renault, N., Lagorce, D., Sperandio, O., Montes, M., Miteva, M.A.
Current Protein and Peptide Science 8 381-411, (2007)

Chemical data mining of the NCI human tumor cell line database
Wang, H., Klinginsmith, J., Dong, X., Lee, A.C., Guha, R., Wu, Y., Crippen, G.M., Wild, D.J.
Journal of chemical information and modeling 47 2063-2076, (2007)

Cheminformatic analysis of natural products and their chemical space
Wetzel, S., Schuffenhauer, A., Roggo, S., Ertl, P., Waldmann, H.
CHIMIA International Journal for Chemistry 61 355-360, (2007)

Anti-mycobacterial activity of a bis-sulfonamide
Wilkinson, B.L., Bornaghi, L.F., Wright, A.D., Houston, T.A., Poulsen, S.A.
Bioorganic & medicinal chemistry letters 17 1355-1357, (2007)

[1, 3] Diazaheterofused isoindolol derivatives displaying anxiolytic-like effects on mice
Zamilpa, A., Herrera-Ruiz, M., Del Olmo, E., Lopez-Perez, J.L., Tortoriello, J., San Feliciano, A.
Bioorganic & medicinal chemistry letters 17 4016-4021, (2007)

Studies on log P, retention time and QSAR of 2-substituted phenylnitronyl nitroxides as free radical scavengers
Zhao, M., Li, Z., Wu, Y., Tang, Y.R., Wang, C., Zhang, Z., Peng, S.
European journal of medicinal chemistry 42 955-965, (2007)

New potent 5-nitrofuryl derivatives asainhibitors ofaTrypanosomaacruzi growth. 3D-QSAR (CoMFA) studies
Aguirre, G., Boiani, M., Cabrera, E., Cerecetto, H., Di Maio, R., Gonzalez, M., Denicola, A., Sant'Anna, C.M.R., Barreiro, E.J.
European journal of medicinal chemistry 41 457-466, (2006)

Applying pattern recognition methods to analyze the molecular properties of a homologous series of nitrogen mustard agents
Bartzatt, R., Donigan, L.
AAPS PharmSciTech 7 30-37, (2006)

New heterocyclic hydrazones in the search for antitubercular agents: Synthesis and in vitro evaluations
Bijev, A.
Letters in Drug Design &\# 38; Discovery 3 506-512, (2006)

Further Evaluation of a Series of Anti-Inflammatory N-Pyrrolylcarboxylic Acids: Effects on the Nociception in Rats
Bocheva, A., Bijev, A., Nankov, A.
Archiv der Pharmazie 339 141-144, (2006)

Total Synthesis and Biological Assessment of Cyclopropane-Based Epothilone Analogues-Modulation of Drug Efflux through Polarity Adjustments
Cachoux, F., Isarno, T., Wartmann, M., Altmann, K.H.
Synlett 17 1384-1388, (2006)

MetaCyc: a multiorganism database of metabolic pathways and enzymes
Caspi, R., Foerster, H., Fulcher, C.A., Hopkinson, R., Ingraham, J., Kaipa, P., Krummenacker, M., Paley, S., Pick, J., Rhee, S.Y., others
Nucleic acids research 34 D511, (2006)

Kinetic evidence for inefficient and error-prone bypass across bulky N2-guanine DNA adducts by human DNA polymerase $\iota$
Choi, J.Y., Guengerich, F.P.
Journal of Biological Chemistry 281 12315, (2006)

Molecular implications of hydrophobic organic partitioning theory
Christman, R.F., Pfaender, F.K.
Acta hydrochimica et hydrobiologica 34 367-374, (2006)

The role of hydrophobicity in toxicity prediction
Cronin, D., Mark, T.
Current Computer-Aided Drug Design 2 405-413, (2006)

Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds
Ertl, P., Jelfs, S., Muhlbacher, J., Schuffenhauer, A., Selzer, P.
Journal of medicinal chemistry 49 4568-4573, (2006)

Interaction between doxorubicin and the resistance modifier stilbene on multidrug resistant mouse lymphoma and human breast cancer cells
Ferreira, M.J.U., Duarte, N., Gyemant, N., Radics, R., Cherepnev, G., Varga, A., Molnar, J.
Anticancer research 26 3541, (2006)

MIA-QSAR modelling of anti-HIV-1 activities of some 2-amino-6-arylsulfonylbenzonitriles and their thio and sulfinyl congeners
Freitas, M.P.
Org. Biomol. Chem. 4 1154-1159, (2006)

Synthesis and QSAR studies of novel 1-substituted-2-aminobenzimidazoles derivatives
Guida, X., Jianhua, H., Xiaomin, L.
European journal of medicinal chemistry 41 1080-1083, (2006)

Metabolism of the peptide deformylase inhibitor actinonin in tobacco
Hou, C.X., Dirk, L.M.A., Goodman, J.P., Williams, M.A.
Weed science 54 246-254, (2006)

Oligo (ethylene glycol) derivatives of thioflavin T as inhibitors of protein--amyloid interactions
Inbar, P., Li, C.Q., Takayama, S.A., Bautista, M.R., Yang, J.
ChemBioChem 7 1563-1566, (2006)

Computational screening of inhibitors for HIV-1 integrase using a receptor based pharmacophore model
Jaganatharaja, J., Gowthaman, R.
Bioinformation 1 112, (2006)

Synthetic curcuminoids modulate the arachidonic acid metabolism of human platelet 12-lipoxygenase and reduce sprout formation of human endothelial cells
Jankun, J., Aleem, A.M., Malgorzewicz, S., Szkudlarek, M., Zavodszky, M.I., DeWitt, D.L., Feig, M., Selman, S.H., Skrzypczak-Jankun, E.
Molecular cancer therapeutics 5 1371, (2006)

Hydrophobic effect and hydrogen bonds account for the improved activity of a complement inhibitor, compstatin
Katragadda, M., Magotti, P., Sfyroera, G., Lambris, J.D.
Journal of medicinal chemistry 49 4616-4622, (2006)

A small compound that inhibits lipopolysaccharide-induced tumor necrosis factor-[alpha] production
Kim, J.I., Lee, H.Y., Park, K.S., Lee, T., Ryu, S.H., Bae, Y.S.
Biochemical and biophysical research communications 347 797-802, (2006)

Query Chem: a Google-powered web search combining text and chemical structures
Klekota, J., Roth, F.P., Schreiber, S.L.
Bioinformatics 22 1670, (2006)

Estrogen receptors: molecular interactions, virtual screening and future prospects
Knox, A.J.S., Meegan, M.J., Lloyd, D.G.
Current topics in medicinal chemistry 6 217-243, (2006)

QSAR by LFER model of HIV protease inhibitor mannitol derivatives using FA-MLR, PCRA, and PLS techniques
Leonard, J.T., Roy, K.
Bioorganic & medicinal chemistry 14 1039-1046, (2006)

Design, synthesis, and binding affinities of potential positron emission tomography (PET) ligands for visualization of brain dopamine D3 receptors
Leopoldo, M., Lacivita, E., De Giorgio, P., Colabufo, N.A., Niso, M., Berardi, F., Perrone, R.
Journal of medicinal chemistry 49 358-365, (2006)

Testing the potential for computational chemistry to quantify biophysical properties of the non-proteinaceous amino acids
Lu, Y., Freeland, S.
Astrobiology 6 606-624, (2006)

Databases and QSAR for Cancer Research
Malik, A., Singh, H., Andrabi, M., Husain, S.A., Ahmad, S.
Cancer informatics 2 99, (2006)

Synthesis, spectral description, and lipophilicity parameters determination of phenylcarbamic acid derivatives with integrated N-phenylpiperazine moiety in the structure
Malik, I., Sedlarova, E., Csollei, J., Andriamainty, F., Kurfurst, P., Vanco, J.
Chemical Papers 60 42-47, (2006)

Ionization, lipophilicity and solubility properties of repaglinide
Mandic, Z., Gabelica, V.
Journal of pharmaceutical and biomedical analysis 41 866-871, (2006)

FAF-Drugs: free ADME/tox filtering of compound collections
Miteva, M.A., Violas, S., Montes, M., Gomez, D., Tuffery, P., Villoutreix, B.O.
Nucleic acids research 34 W738, (2006)

ADME data for polyphenols characterized by reversed-phase thin-layer chromatography
Mornar, A., Medic-Saric, M., Jasprica, I.
JPC-Journal of Planar Chromatography-Modern Tlc 19 409-417, (2006)

c-Edit: Input-Interface for e-Learning in Chemistry
Oikawa, Y., Okuda, T., Takano, J.
Journal of Computer Chemistry, Japan 5 147-152, (2006)

Synthesis and anticonvulsant activity of new N-1', N-3'-disubstituted-2'H, 3H, 5'H-spiro-(2-benzofuran-1, 4'-imidazolidine)-2', 3, 5'-triones
Patel, H.J., Sarra, J., Caruso, F., Rossi, M., Doshi, U., Stephani, R.A.
Bioorganic & medicinal chemistry letters 16 4644-4647, (2006)

Spiking as a method for quantification of aroma compounds in semi-hard cheeses
Petersen, M.A., Tammam, A.A., Ardo, Y.
Developments in Food Science 43 221-224, (2006)

Partition of dissociable compounds in two-phase liquid systems: a theoretical and experimental study
Pradines, V., Despoux, S., Claparols, C., Martins, N., Micheau, J.C., Lavabre, D., Pimienta, V.
Journal of physical organic chemistry 19 350-358, (2006)

Use of liquid chromatography and theoretical computational methods to compare the lipophilicity of selected cortisone derivatives
Pyka, A., Babuska, M., Sliwiok, J.
JPC-Journal of Planar Chromatography-Modern TLC 19 432-437, (2006)

Lipophilicity of selected steroid compounds. I. Investigations on RP18W stationary phase by RP-HPTLC
Pyka, A., Babuska, M.
Journal of liquid chromatography & related technologies 29 1891-1903, (2006)

Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives
Remko, M., Swart, M., Bickelhaupt, F.M.
Bioorganic & medicinal chemistry 14 1715-1728, (2006)

Reversible binding of celecoxib and valdecoxib with human serum albumin using fluorescence spectroscopic technique
Seedher, N., Bhatia, S.
Pharmacological research 54 77-84, (2006)

Prediction of in vitro hepatic biliary excretion using stochastic agent-based modeling and fuzzy clustering
Sheikh-Bahaei, S., Hunt, C.A.
Proceedings of the 38th conference on Winter simulation 1617-1624, (2006)

HaptenDB: a comprehensive database of haptens, carrier proteins and anti-hapten antibodies
Singh, M.K., Srivastava, S., Raghava, GPS, Varshney, G.C.
Bioinformatics 22 253, (2006)

Studies of interactions between uracil-based hybrid molecules and P-glycoprotein--Search for multidrug resistance modulators
Singh, P., Paul, K.
Bioorganic & medicinal chemistry 14 7183-7186, (2006)

Effect of crystal freezing and small-molecule binding on internal cavity size in a large protein: X-ray and docking studies of lipoxygenase at ambient and low temperature at 2.0 A resolution
Skrzypczak-Jankun, E., Borbulevych, OY, Zavodszky, MI, Baranski, MR, Padmanabhan, K., Petricek, V., Jankun, J.
Acta Crystallographica Section D: Biological Crystallography 62 766-775, (2006)

Influence of rhamnose substituents on the potency of SL0101, an inhibitor of the Ser/Thr kinase, RSK
Smith, J.A., Maloney, D.J., Clark, D.E., Xu, Y., Hecht, S.M., Lannigan, D.A.
Bioorganic & medicinal chemistry 14 6034-6042, (2006)

Receptor-based computational screening of compound databases: the main docking-scoring engines
Sperandio, O., Miteva, M.A., Delfaud, F., Villoutreix, B.O.
Current Protein and Peptide Science 7 369-393, (2006)

LMSD: lipid maps structure database
Sud, M., Fahy, E., Cotter, D., Brown, A., Dennis, E.A., Glass, C.K., Merrill, A.H., Murphy, R.C., Raetz, C.R.H., Russell, D.W., others
Nucleic acids research 35 D527, (2006)

Comparative QSAR modeling of CCR5 receptor binding affinity of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas
Thomas Leonard, J., Roy, K.
Bioorganic & medicinal chemistry letters 16 4467-4474, (2006)

Absorption and metabolism of astragali radix decoction: in silico, in vitro, and a case study in vivo
Xu, F., Zhang, Y., Xiao, S., Lu, X., Yang, D., Yang, X., Li, C., Shang, M., Tu, P., Cai, S.
Drug metabolism and disposition 34 913, (2006)

A new synthesis of sulfonamides by aminolysis of p-nitrophenylsulfonates yielding potent and selective adenosine A2B receptor antagonists
Yan, L., Bertarelli, D.C.G., Hayallah, A.M., Meyer, H., Klotz, K.N., Muller, C.E.
Journal of medicinal chemistry 49 4384-4391, (2006)

Rapid screening of blood-brain barrier penetration of drugs using the immobilized artificial membrane phosphatidylcholine column chromatography
Yoon, C.H., Kim, S.J., Shin, B.S., Lee, K.C., Yoo, S.D.
Journal of biomolecular screening 11 13, (2006)

The relation between molecular properties of drugs and their transport across the intestinal membrane
Zakeri-Milani, P., Tajerzadeh, H., Islambolchilar, Z., Barzegar, S., Valizadeh, H.
DARU Journal of Pharmaceutical Sciences 14 361-365, (2006)

Benzo [1, 2-c] 1, 2, 5-oxadiazole N-oxide derivatives as potential antitrypanosomal drugs. Part 3: Substituents-clustering methodology in the search for new active compounds
Aguirre, G., Boiani, L., Cerecetto, H., Di Maio, R., Gonzalez, M., Porcal, W., Denicola, A., Moller, M., Thomson, L., Tortora, V.
Bioorganic & medicinal chemistry 13 6324-6335, (2005)

Applying pattern recognition methods and structure property correlations to determine drug carrier potential of nicotinic acid and analogize to dihydropyridine
Bartzatt, R.
European journal of pharmaceutics and biopharmaceutics 59 63-71, (2005)

Utilizing a D-amino acid as a drug carrier for antineoplastic nitrogen mustard groups
Bartzatt, R.L.
Drug delivery 12 141-147, (2005)

Synthesis and Properties of Two Antineoplastic Methanesulfonate Agents Utilizing Folic Acid and Triethanolamine
Bartzatt, RL
Letters in Drug Design &\# 38; Discovery 2 260-265, (2005)

New potential anticancer agents based on the anthranilic acid scaffold. Synthesis and evaluation of biological activity
Congiu, C., Cocco, M.T., Lilliu, V., Onnis, V.
Journal of medicinal chemistry 48 8245-8252, (2005)

Antitumor polycyclic acridines. 17. 1 synthesis and pharmaceutical profiles of pentacyclic acridinium salts designed to destabilize telomeric integrity
Cookson, J.C., Heald, R.A., Stevens, M.F.G.
Journal of Medicinal Chemistry 48 7198-7207, (2005)

Discriminating binding and positioning of amphiphiles to lipid bilayers by 1H NMR
Evanics, F., Prosser, RS
Analytica chimica acta 534 21-29, (2005)

Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons
Fink, T., Bruggesser, H., Reymond, J.L.
Angewandte Chemie International Edition 44 1504-1508, (2005)

Anti-tumour Activity of Some Polydentate N-Ligands: N, N-bis-(3-Substituted-5-Methylpyrazol-1yl Methyl) Arylamines and N, N, N, N-Tetra-[(3-Substituted-5-Methylpyrazol-1yl] Para-Phenylenediamines
Hadda, T.B., Kotchevar, AT, Daoudi, M., Bennani, B., Larbi, N.B., Kerbal, A.
Letters in Drug Design &\# 38; Discovery 2 584-589, (2005)

Translation of in vitro inhibition by marine natural products of the C4 acid cycle enzyme pyruvate Pi dikinase to in vivo C4 plant tissue death
Haines, D.S., Burnell, J.N., Doyle, J.R., Llewellyn, L.E., Motti, C.A., Tapiolas, D.M.
Journal of agricultural and food chemistry 53 3856-3862, (2005)

A searching and reporting system for relational databases using a graph-based metadata representation
Hewitt, R., Gobbi, A., Lee, M.L.
Journal of chemical information and modeling 45 863-869, (2005)

ZINC-a free database of commercially available compounds for virtual screening
Irwin, J.J., Shoichet, B.K.
Journal of chemical information and modeling 45 177-182, (2005)

Charting biologically relevant chemical space: a structural classification of natural products (SCONP)
Koch, M.A., Schuffenhauer, A., Scheck, M., Wetzel, S., Casaulta, M., Odermatt, A., Ertl, P., Waldmann, H.
Proceedings of the National Academy of Sciences of the United States of America 102 17272, (2005)

The synthesis and biological evaluation of dopamine transporter inhibiting activity of substituted diphenylmethoxypiperidines
Lapa, G.B., Byrd, G.D., Lapa, A.A., Budygin, E.A., Childers, S.R., Jones, S.R., Harp, J.J.
Bioorganic & medicinal chemistry letters 15 4915-4918, (2005)

Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators
Liao, C., Liu, B., Shi, L., Zhou, J., Lu, X.P.
European journal of medicinal chemistry 40 632-640, (2005)

Theoretical Property Predictions
Livingstone, D.J.
Frontiers in Medicinal Chemistry-Online 2 545-570, (2005)

Modeling binding kinetics at the QA site in bacterial reaction centers
Madeo, J., Gunner, MR
Biochemistry 44 10994-11004, (2005)

Strategies for targeting the multidrug resistance-1 (MDR1)/P-gp transporter in human malignancies
Mahadevan, D., Shirahatti, N.
Current Cancer Drug Targets 5 445-455, (2005)

Experimental determination of octanol-water partition coefficients of quercetin and related flavonoids
Rothwell, J.A., Day, A.J., Morgan, M.R.A.
Journal of agricultural and food chemistry 53 4355-4360, (2005)

Relationship between lipophilicity of BCS class III and IV drugs and the functional activity of peroral absorption enhancers
Sharma, P., Varma, M.V.S., Chawla, H.P.S., Panchagnula, R.
Il Farmaco 60 870-873, (2005)

Diversity-oriented synthesis: exploring the intersections between chemistry and biology
Tan, D.S.
Nature chemical biology 1 74-84, (2005)

Virtual computational chemistry laboratory--design and description
Tetko, I.V., Gasteiger, J., Todeschini, R., Mauri, A., Livingstone, D., Ertl, P., Palyulin, V.A., Radchenko, E.V., Zefirov, N.S., Makarenko, A.S., others
Journal of computer-aided molecular design 19 453-463, (2005)

Computing chemistry on the web
Tetko, I.V.
Drug discovery today 10 1497-1500, (2005)

Functional role of P-glycoprotein in limiting intestinal absorption of drugs: contribution of passive permeability to P-glycoprotein mediated efflux transport
Varma, M.V.S., Sateesh, K., Panchagnula, R.
Molecular pharmaceutics 2 12-21, (2005)

Software for teaching structure-hydrophobicity relationships
White, B., Perna, I., Carlson, R.
Biochemistry and Molecular Biology Education 33 65-70, (2005)

Armed Imidazo 1, 2-a Pyrimidines (Pyridines): Evaluation of Antibacterial Activity
Anaflous, A., Benchat, N., Mimouni, M., Abouricha, S., Ben-Hadda, T., El-Bali, B., Hakkou, A., Hacht, B.
Letters in Drug Design &\# 38; Discovery 1 224-229, (2004)

Two Identical Twin Nitrogen Mustard Agents that Express Rapid Alkylation Activity at Physiological pH 7.4 and 37C
Bartzatt, R., Donigan, L.
Letters in Drug Design &\# 38; Discovery 1 78-83, (2004)

Evaluation of pyridine-3-carboxylic acid as a drug carrier by utilizing multivariate methods, structure property correlations, and pattern recognition techniques
Bartzatt, R.L.
Receptors and Channels 10 61-71, (2004)

Synthesis and alkylation activity of a nitrogen mustard agent to penetrate the blood-brain barrier
Bartzatt, R.L.
Drug Delivery 11 19-26, (2004)

Application of molecular docking to protein folding structure prediction and drug discovery
Chung, C.Y., Ou, S.C., Tsai, C.C., Sung, W.T., Chien, C.C., Su, D.Y.
International Proteomics Conference (IPC’03), In the Grand Hotel on May 14-17, (2004)

Web-based cheminformatics tools deployed via corporate Intranets
Ertl, P., Selzer, P., Muhlbacher, J.
Drug Discovery Today: BIOSILICO 2 201-207, (2004)

Classical QSAR: Theoretical Papers
King, NM, Prabu-Jeyabalan, M.
Chem. Biol 11 1333-1338, (2004)

Effect of cycloartanes on reversal of multidrug resistance and apoptosis induction on mouse lymphoma cells
Madureira, Ana, Spengler, G., Molnar, A., Varga, A., Molnar, J., Abreu, P.M.
Anticancer research 24 859, (2004)

Lipophilicity study of salicylamide
Mornar, Ana, Jasprica, I.
Acta Pharm 54 91-101, (2004)

Reversed-phase thin-layer chromatography of stereodefined 2-alkylidene-4-oxothiazolidines and 1, 2-dithioles
Natic, M., Markovic, R., Anjelkovic, K., Milojkovic-Opsenica, D., Tesic, Z.
JPC-Journal of Planar Chromatography-Modern TLC 17 323-327, (2004)

Determination of lipid bilayer/water partition coefficient of new phenothiazines using the second derivative of absorption spectra method
Pola, A., Michalak, K., Burliga, A., Motohashi, N., Kawase, M.
European journal of pharmaceutical sciences 21 421-427, (2004)

Enabling the exploration of biochemical pathways
Reitz, M., Sacher, O., Tarkhov, A., Trumbach, D., Gasteiger, J.
Org. Biomol. Chem. 2 3226-3237, (2004)

Relationship between physicochemical properties and MDRI-MDCKII monolayer permeability of P-glycoprotein substrates and non-substrates
Varma, MVS, Khandavilli, S., Ashokraj, Y., Panchagnula, R.
Poster presented at AAPS Annual Meeting and Exposition 265, (2004)

A bifunctional alkylating nitrogen mustard agent that utilizes barbituric acid as carrier drug with the potential for crossing the brain-blood barrier
Bartzatt, R., Donigan, L.
Receptors and Channels 9 309-313, (2003)

Two lead drug designs based on chloramphenicol as the parent structure, which express alkylation activity with potential for clinical applications
Bartzatt, R.
Journal of pharmacy and pharmacology 55 653-660, (2003)

e-Molecular shapes and properties
Carpy, AJM, Marchand-Geneste, N.
SAR and QSAR in Environmental Research 14 329-337, (2003)

Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug-like bioisosteric groups
Ertl, P.
Journal of chemical information and computer sciences 43 374-380, (2003)

Theoretical property predictions
Livingstone, D.J.
Current Topics in Medicinal Chemistry 3 1171-1192, (2003)

Solubility enhancement of Cox-2 inhibitors using various solvent systems
Seedher, N., Bhatia, S.
AAPS PharmSciTech 4 36-44, (2003)

The WWW as a tool to obtain molecular parameters
Tetko, I.V.
Mini reviews in medicinal chemistry 3 809-820, (2003)

A web-based platform for virtual screening
Watson, P., Verdonk, M., Hartshorn, M.J.
Journal of Molecular Graphics and Modelling 22 71-82, (2003)

Oxoquinoline Derivatives: Identification and Structure--Activity Relationship (SAR) Analysis of New Anti-HSV-1 Agents
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International Journal of Quantum Chemistry 1-7,

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