Molinspiration Publications 2011

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.

Petra, Osiris and Molinspiration (POM) together as a successful support in drug design: antibacterial activity and biopharmaceutical characterization of some azo Schiff bases
Jarrahpour, A. and Fathi, J. and Mimouni, M. and Hadda, T.B. and Sheikh, J. and Chohan, Z. and Parvez, A.
Medicinal Chemistry Research 1-7 (2011)

Ligand binding studies for DPP IV a target protein responsible for Diabetes Mellitus Type 2: Structural based approach for drug designing
Johari, S. and Sharmah, R. and Sinha, S.
Emerging Trends and Applications in Computer Science (NCETACS), 2011 2nd National Conference on 1-4 (2011)

Molecular properties prediction and synthesis of novel 1, 3, 4-oxadiazole analogues as potent antimicrobial and antitubercular agents
Ahsan, M.J. and Samy, J.G. and Khalilullah, H. and Nomani, M.S. and Saraswat, P. and Gaur, R. and Singh, A.
Bioorganic & Medicinal Chemistry Letters (2011)

Molecular docking analysis of novel Non-Nucleoside Reverse Transcriptase Inhibitors in development: implication for rational drug design
Singh, U.P. and Singh, R.K.
Retrovirology P82 (2011)

Discovering a potent small molecule inhibitor for gankyrin using de novo drug design approach
Thakur, P.K. and Hassan, M.I.
International Journal of Computational Biology and Drug Design 373-386 (2011)

INSILICO DRUG ACTIVITY OF N-OXIDES
VALLI, G. and LALITHISWARI, T. and JOTHIMALAR, S. and JOTHIMALAR, S.
International Journal (2011)

Prediction of Specificity and Cross-Reactivity of Kinase Inhibitors
Kumar Mishra, N. and PS Raghava, G.
Letters in Drug Design &\# 38; Discovery 223-228 (2011)

Synthesis, cytotoxicity, and in vitro antileishmanial activity of mono-< i> t-butyloxycarbonyl-protected diamines
Pinheiro, A.C. and Rocha, M.N. and Nogueira, P.M. and Nogueira, T. and Jasmim, L.F. and de Souza, M.V.N. and Soares, R.P.
Diagnostic Microbiology and Infectious Disease (2011)

Experimental-Computational Evaluation of Antimicrobial Activity of Some beta-Lactams: Advantages and limitations
Jarrahpour, A. and El-Mounsi, I. and Hadda, T.B. and Jawarkar, R. and Masand, V.
J. Comput. Method. Mol. Design 28-34 (2011)

Property-based design and synthesis of new chloroquine hybrids via simple incorporation of 2-imino-thiazolidin-4-one or 1h-pyrrol-2, 5-dione fragments on the 4-amino-7-chloroquinoline side chain
Rojas, F.A. and Kouznetsov, V.V.
Journal of the Brazilian Chemical Society 1774-1781 (2011)

Use of Pattern Recognition Analysis to Identify Underlying Relationships of Doxorubicin Derivatives Optimized for Breast Cancer Treatment
Ronald, B.
ISRN Oncology (2011)

2D-QSAR model development and analysis on variant groups of anti-tuberculosis drugs
Dwivedi, N. and Mishra, B.N. and Katoch, V.M.
Bioinformation 82 (2011)

Design, synthesis and SAR exploration of hybrid 4-chlorophenylthiazolyl-s-triazine as potential antimicrobial agents
Gahtori, P. and Ghosh, S.K.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-13 (2011)

Bisdionin C A Rationally Designed, Submicromolar Inhibitor of Family 18 Chitinases
Schüttelkopf, A.W. and Andersen, O.A. and Rao, F.V. and Allwood, M. and Rush, C.L. and Eggleston, I.M. and van Aalten, D.M.F.
ACS Medicinal Chemistry Letters (2011)

Facile Synthesis, Antibacterial Activity and Molecular Properties Prediction of Some New 1, 3-dihydroimidazol-2-thione Derivatives
Junejo, J. and Ghosh, S.K. and Shaikh, M. and Gahtori, P. and Singh, U.P.
Letters in Drug Design &\# 38; Discovery 763-768 (2011)

Theoretical study on hydrophilicity and thermodynamic properties of polyfluorinated dibenzofurans
Shi, J. and Liu, H. and Sun, L. and Hou, H. and Xu, Y. and Wang, Z.
Chemosphere (2011)

Alkyl esters of hydroxycinnamic acids with improved antioxidant activity and lipophilicity protect PC12 cells against oxidative stress
Garrido, J. and Gaspar, A. and Manuela Garrido, E. and Miri, R. and Tavakkoli, M. and Pourali, S. and Saso, L. and Borges, F. and Firuzi, O.
Biochimie (2011)

Synthesis and antimicrobial activity of< i> N< sup> 1-(3-chloro-4-fluorophenyl)-< i> N< sup> 4-substituted semicarbazone derivatives
Ahsan, M.J. and Amir, M. and Bakht, M.A. and Samy, J.G. and Hasan, M.Z. and Nomani, M.S.
Arabian Journal of Chemistry (2011)

In silico modification of suberoylanilide hydroxamic acid (SAHA) as potential inhibitor for class II histone deacetylase (HDAC)
Tambunan, U.S.F. and Bramantya, N. and Parikesit, A.A.
BMC Bioinformatics S23 (2011)

Integrated Teaching of Structure-Based Drug Design and Biopharmaceutics: A Computer-Based Approach
Sutch, B.T. and Romero, R.M. and Neamati, N. and Haworth, I.S.
Journal of Chemical Education (2011)

POM as Efficient Tools to Predict and Improve Both Antibacterial and Antifungal Activity of Aryl Aldazines
Fathi, J. and Masand, V. and Jawarkar, R. and Mouhoub, R. and Hadda, T.B.
J. Comput. Method. Mol. Design 57-68 (2011)

Synthesis, physicochemical and biological evaluation of 2-amino-5-chlorobenzophenone derivatives as potent skeletal muscle relaxants
Singh, R.K. and Devi, S. and Prasad, DN
Arabian Journal of Chemistry (2011)

Synthesis and Biological Evaluation of Some Novel 1, 4-Dihydropyridines as Potential AntiTubercular Agents
Trivedi, A. and Dodiya, D. and Dholariya, B. and Kataria, V. and Bhuva, V. and Shah, V.
Chemical Biology & Drug Design (2011)

IN SILICO PREDICTION OF SELECTED PHARMACOKINETIC, BIOLOGICAL AND TOXIC PROPERTIES OF SOME 1, 3, 5-TRISUBSTITUTED-2-PYRAZOLINES DERIVED FROM ISONICOTINIC ACID
RajaSekhar, KK and RajendraPrasad, Y. and Shankarananth, V. and Harika, K.S. and Rajani, K. and Padmavathamma, M.
Journal of Global Trends in Pharmaceutical Sciences 489-512 (2011)

Structure based prediction of functional sites with potential inhibitors to Nudix enzymes from disease causing microbes
Sharma, A. and Tendulkar, A.V. and Wangikar, P.P.
Bioinformation 341 (2011)

Predictive QSAR models of 3-acylamino-2-aminopropionic acid derivatives as partial agonists of the glycine site on the NMDA receptor
Cheng, Z. and Zhang, Y. and Fu, W.
Medicinal Chemistry Research 1-12 (2011)

Molecular property-binding affinity relationship of flavonoids for common rat plasma proteins in vitro
Xiao, J. and Cao, H. and Chen, T. and Yang, F. and Liu, C. and Xu, X.
Biochimie 134-140 (2011)

Identification of Nor-beta-Lapachone Derivatives as Potential Antibacterial Compounds against Enterococcus faecalis Clinical Strain
Lourenco, A.L. and Abreu, P.A. and Leal, B. and da Silva Junior, E.N. and Pinto, A.V. and Pinto, M.C.F.R. and Souza, A.M.T. and Novais, J.S. and Paiva, M.B. and Cabral, L.M. and others
Current microbiology 1-6 (2011)

Synthesis and Cytotoxic Activity of New-Carboline Derivatives
Peduto, A. and More, V. and de Caprariis, P. and Festa, M. and Capasso, A. and Piacente, S. and De Martino, L. and De Feo, V. and Filosa, R.
Mini Reviews in Medicinal Chemistry 486-491 (2011)

Analysis of highly potent amidine containing inhibitors of serine proteases and their N-hydroxylated prodrugs (amidoximes)
Kotthaus, J. and Steinmetzer, T. and van de Locht, A. and Clement, B.
Journal of Enzyme Inhibition and Medicinal Chemistry 115-122 (2011)

Prediction of inhibitory activities of Hsp90 inhibitors
Swuec, P. and Barlow, D.J.
Bioorganic & Medicinal Chemistry (2011)

Synthesis and biological evaluation of some novel N-aryl-1, 4-dihydropyridines as potential antitubercular agents
Trivedi, A.R. and Dodiya, D.K. and Dholariya, B.H. and Kataria, V.B. and Bhuva, V.R. and Shah, V.H.
Bioorganic & medicinal chemistry letters (2011)

A facile microwave assisted one pot synthesis of novel xanthene derivatives as potential anti-inflammatory and analgesic agents
Banerjee, A.G. and Kothapalli, L.P. and Sharma, P.A. and Thomas, A.B. and Nanda, R.K. and Shrivastava, S.K. and Khatanglekar, V.V.
Arabian Journal of Chemistry (2011)

Influence of seasonal and operating conditions on the rejection of pharmaceutical active compounds by RO and NF membranes
Gur-Reznik, S. and Koren-Menashe, I. and Heller-Grossman, L. and Rufel, O. and Dosoretz, C.G.
Desalination (2011)

Novel anti-tuberculosis drug designs by data mining for similarity in substituent substitution and structure modification
Bartzatt, R.L.
Drugs and Therapy Studies e15 (2011)

Camalexin induces apoptosis in T-leukemia Jurkat cells by increased concentration of reactive oxygen species and activation of caspase-8 and caspase-9
Mezencev, R. and Updegrove, T. and Kutschy, P. and Repovska, M. and McDonald, J.F.
Journal of natural medicines 1-12 (2011)

Designed Multiple Ligands for Cancer Therapy
M OBoyle, N. and J Meegan, M.
Current Medicinal Chemistry 4722-4737 (2011)

Bioinformatics in crosslinking chemistry of collagen with selective crosslinkers
Narayanaswamy, R. and Gnanamani, A. and Shanmugasamy, S. and Gopal, R.K. and Mandal, A.B.
BMC Research Notes 399 (2011)

Lipid binding interactions of antimicrobial plant seed defence proteins: puroindoline-a and beta-purothionin
Clifton, L.A. and Sanders, M.R. and Hughes, A.V. and Neylon, C. and Frazier, R.A. and Green, R.J.
Phys. Chem. Chem. Phys. (2011)

Estimation of Melatonin Blood Brain Barrier Permeability
Johns, J.
J Bioanal Biomed 064-069 (2011)

Synthesis and Urease Inhibition Studies of Barbituric and Thiobarbituric Acid Derived Sulphonamides
Rauf, A. and Ahmed, F. and Qureshi, AM and Khan, A. and Qadir, MI and Choudhary, MI and Chohan, ZH and Youssoufid, MH and Haddad, T.B. and others
Journal of the Chinese Chemical Society 528-537 (2011)

Structure based drug designing of a novel antiflaviviral inhibitor for nonstructural 3 protein
Jitendra, S. and Vinay, R.
Bioinformation 57 (2011)

Virtual screening of specific chemical compounds by exploring E. coli NAD+-dependent DNA ligase as a target for antibacterial drug discovery
Akhoon, B.A. and Gupta, S.K. and Dhaliwal, G. and Srivastava, M. and Gupta, S.K.
Journal of Molecular Modeling 265-273 (2011)

Bioorganic synthesis, characterization and antioxidant activity of esters of natural phenolics and alpha-lipoic acid
Kaki, S.S. and Grey, C. and Adlercreutz, P.
Journal of Biotechnology (2011)

Aryl piperazine and pyrrolidine as antimalarial agents. Synthesis and investigation of structure-activity relationships
Mendoza, A. and Perez-Silanes, S. and Quiliano, M. and PabUn, A. and Galiano, S. and Garavito, G. and Zimic, M. and Vaisberg, A. and Aldana, I. and Monge, A. and others
Experimental parasitology (2011)

INHIBITING H5N1 HAEMAGGLUTININ WITH SMALL MOLECULE LIGANDS
GANGOPADHYAY, A. and GANGULI, S. and DATTA, A.
International Journal (2011)

A comprehensive molecular interaction map for Hepatitis B virus and drug designing of a novel inhibitor for Hepatitis BX protein
Jitendra, S. and Nanda, A. and Kaur, S. and Singh, M.
Bioinformation 9 (2011)

Solvation parameters. Part 5: Physicochemical interpretation of experimental solvent values for stationary phases of gas-liquid chromatography
Laffort, P.
Journal of Chromatography A (2011)

In silico approaches towards understanding CALB using molecular dynamics simulation and docking
Kumaresan, J. and Kothai, T. and Lakshmi, BS
Molecular Simulation 1053-1061 (2011)

Kinetic characterization of rat hepatic uptake of 16 actively transported drugs
Yabe, Y. and Galetin, A. and Houston, J.B.
Drug Metabolism and Disposition 1808-1814 (2011)

Role of Interactions and Volume Variation in Discriminating Active and Inactive Forms of Cyclin-Dependent Kinase-2 Inhibitor Complexes
Saranya, N. and Selvaraj, S.
Chemical Biology & Drug Design (2011)

Flavonoid Inhibitors of beta-Ketoacyl Acyl Carrier Protein Synthase III against Methicillin-Resistant Staphylococcus aureus
Lee, J.Y. and Lee, J. and Jeong, K.W. and Lee, E. and Kim, Y.
Bull. Korean Chem. Soc 2695 (2011)

Synthesis and QSAR analysis of chalcone derivatives as nitric oxide inhibitory agent
Lam, K.W. and Uddin, R. and Liew, C.Y. and Tham, C.L. and Israf, D.A. and Syahida, A. and Rahman, M.B.A. and Ul-Haq, Z. and Lajis, N.H.
Medicinal Chemistry Research 1-14 (2011)

Comprehensive structural and functional characterization of Mycobacterium tuberculosis UDP-NAG enolpyruvyl transferase (Mtb-MurA) and prediction of its accurate binding affinities with inhibitors
Babajan, B. and Chaitanya, M. and Rajsekhar, C. and Gowsia, D. and Madhusudhana, P. and Naveen, M. and Chitta, S.K. and Anuradha, CM
Interdisciplinary Sciences: Computational Life Sciences 204-216 (2011)

3-Methoxylphenylpropyl amides as novel receptor subtype-selective melatoninergic ligands: characterization of physicochemical and pharmacokinetic properties
Zhu, J. and Hu, Y. and Ho, M.K.C. and Wong, Y.H.
Xenobiotica 1-11 (2011)

Environment-related properties of polyhydroxylated dibenzo-< i> p-dioxins
Shi, J.Q. and Qu, R. and Flamm, A. and Liu, H.X. and Xu, Y. and Wang, Z.Y.
Science of the Total Environment (2011)

Molecular property--affinity relationship of the interaction between dietary polyphenols and bovine milk proteins
Xu, C. and Chen, X.
Food Funct. 368-372 (2011)

Straightforward Palladium-mediated Synthesis and Biological Evaluation of Benzo [< i> j] phenanthridine-7, 12-diones as Antituberculosis Agents
Cappoen, D. and Jacobs, J. and Van, T.N. and Claessens, S. and Diels, G. and Anthonissen, R. and Einarsdottir, T. and Fauville, M. and Verschaeve, L. and Huygen, K. and others
European Journal of Medicinal Chemistry (2011)

INSILICO MODELING AND DOCKING STUDIES OF NEW DELHI METALLO BETA LACTAMASE-1 (SUPER BUG)
GANUGAPATI, D.R.J. and MUKKAVALLI, S.V. and ATIMAMULA, S. and SAI, D.R.K.S.R.S.
International Journal of Engineering Science (2011)

Web-based services for drug design and discovery
Frey, J.G. and Bird, C.L.
Expert Opinion on Drug Discovery 1-11 (2011)

Prediction of log P: ALOGPS Application in Medicinal Chemistry Education
Kujawski, J. and Bernard, M.K. and Janusz, A. and Kuźma, W.
Journal of Chemical Education (2011)

Polyphenol fatty acid esters as serine protease inhibitors: a quantum-chemical QSAR analysis
Viskupicova, J. and Danihelova, M. and Majekova, M. and Liptaj, T. and Sturdik, E.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-10 (2011)

Interaction of dietary flavonoids with gamma-globulin: Molecular property-binding affinity relationship aspect
Yang, F. and Zhao, Y. and Kai, G. and Xiao, J.
Food Funct. 137-141 (2011)

The Scaffold Tree: An Efficient Navigation in the Scaffold Universe
Ertl, P. and Schuffenhauer, A. and Renner, S.
Methods Mol. Biol 245-260 (2011)

Synthesis, SAR and antibacterial activity of hybrid chloro, dichloro-phenylthiazolyl-s-triazines
Gahtori, P. and Ghosh, S.K. and Singh, B. and Singh, U.P. and Bhat, H.R. and Uppal, A.
Saudi Pharmaceutical Journal (2011)

A small chemical library of 2-aminoimidazole derivatives as BACE-1 inhibitors: structure-based design, synthesis, and biological evaluation
Chiriano, G.P. and De Simone, A. and Mancini, F. and Perez, D.I. and Cavalli, A. and Bolognesi, M.L. and Legname, G. and Martinez, A. and Andrisano, V. and Carloni, P. and others
European Journal of Medicinal Chemistry (2011)

INHIBITORY EFFECTS OF PLANT PHENOLIC COMPOUNDS ON ENZYMATIC AND CYTOTOXIC ACTIVITIES INDUCED BY A SNAKE VENOM PHOSPHOLIPASE A2
PEREANEZ, J.A. and NUNEZ, V. and PATINO, A.C. and LONDONO, M. and QUINTANA, J.C.
Vitae 295-304 (2011)

Prediction of Theoretical Physicochemical Properties and One-Pot Synthesis of Bis-Azetidinones by [22] Ketene-Imine Cycloaddition in the Presence of Montmorillonite
Pagadala, R. and S Meshram, J. and N Chopde, H. and Jetti, V. and Kusampally, U. and Udayini, V.
Medicinal Chemistry 325-332 (2011)

Pt (II) complexes with bidentate and tridentate pyrazolyl-containing chelators: synthesis, structural characterization and biological studies
Francisco, C. and Gama, S. and Mendes, F. and Marques, F. and dos Santos, I.C. and Paulo, A. and Santos, I. and Coimbra, J. and Gabano, E. and Ravera, M.
Dalton Trans. (2011)

Structure-based development of novel sirtuin inhibitors.
Schlicker, C. and Boanca, G. and Lakshminarasimhan, M. and Steegborn, C.
Aging (2011)

Studies on Log Po/w of Quinoxaline di-N-Oxides: A Comparison of RP-HPLC Experimental and Predictive Approaches
Moreno, E. and Gabano, E. and Torres, E. and Platts, J.A. and Ravera, M. and Aldana, I. and Monge, A. and Perez-Silanes, S.
Molecules 7893-7908 (2011)

Reversed-Phase TLC and HPLC Retention Data in Correlation Studies with In Silico Molecular Descriptors and Drug-Likeness Properties of Newly Synthesized Anticonvulsant Succinimide Derivatives
Perisic-Janjic, N. and Kaliszan, R. and Wiczling, P. and Milosevic, N. and Uscumlic, G. and Banjac, N.
Molecular Pharmaceutics (2011)

Synthesis and biological evaluation of novel benzothiazole clubbed fluoroquinolone derivatives
Sharma, P.C. and Kumar, R. and Chaudhary, M. and Sharma, A. and Rajak, H.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-10 (2011)

A quantitative method for the measurement of membrane affinity by polydiacetylene (PDA)-based colorimetric assay
Zheng, F. and Wu, Z. and Chen, Y.
Analytical Biochemistry (2011)

Injectable PolyHIPEs as High Porosity Bone Grafts
Moglia, R.S. and Holm, J.L. and Sears, N.A. and Wilson, C.J. and Harrison, D.M. and Cosgriff-Hernandez, E.
Biomacromolecules (2011)

Discovery of novel antitubercular 1, 5-dimethyl-2-phenyl-4-([5-(arylamino)-1, 3, 4-oxadiazol-2-yl] methylamino)-1, 2-dihydro-3< i> H-pyrazol-3-one analogues
Ahsan, M.J. and Samy, J.G. and Jain, C.B. and Dutt, K.R. and Khalilullah, H. and Shivli Nomani, M.
Bioorganic & Medicinal Chemistry Letters (2011)

Structure-activity relationship study of 2, 4-diaminothiazoles as cdk5/p25 kinase inhibitors
Laha, J.K. and Zhang, X. and Qiao, L. and Liu, M. and Chatterjee, S. and Robinson, S. and Kosik, K.S. and Cuny, G.D.
Bioorganic & medicinal chemistry letters (2011)

Ligand polarizability contributes to tau fibril binding affinity
Jensen, J.R. and Cisek, K. and Honson, N.S. and Kuret, J.
Bioorganic & medicinal chemistry (2011)

Analogues of Hybrid Antimicrobial Peptide, CAMA-P2, Designed with Improved Antimicrobial and Synergistic Activities
Jeong, K.W. and Shin, S. and Kim, J.K. and Kim, Y.
Bull. Korean Chem. Soc 2577 (2011)

Growing PAINS in academic drug discovery
Whitty, A.
Future 797-801 (2011)

多氟代, 多氯代和多溴代二苯并对二噁英化合物的一些性质的比较研究
侯海锋 and 陈斌媛 and 张学胜 and 王遵尧
化学学报 617-626 (2011)

EDULISS: a small-molecule database with data-mining and pharmacophore searching capabilities
Hsin, K.Y. and Morgan, H.P. and Shave, S.R. and Hinton, A.C. and Taylor, P. and Walkinshaw, M.D.
Nucleic Acids Research D1042 (2011)

Pharmacokinetic Parameters of Statin Drugs Characterized by Reversed Phase High-Performance Liquid Chromatography
Mornar, A. and Damic, M. and Nigovic, B.
Analytical letters 1009-1020 (2011)

Fragment-based Drug Design and Drug Repositioning Using Multiple Ligand Simultaneous Docking (MLSD): Identifying Celecoxib and Template Compounds as Novel Inhibitors of Signal Transducer and Activator of Transcription 3 (STAT3)
Li, H. and Liu, A. and Zhao, Z. and Xu, Y. and Lin, J. and Jou, D. and Li, C.
Journal of medicinal chemistry (2011)

Lipidots: competitive organic alternative to quantum dots for in vivo fluorescence imaging
Gravier, J. and Navarro, F.P. and Delmas, T. and Mittler, F. and Couffin, A.C. and Vinet, F. and Texier, I.
Journal of Biomedical Optics 096013 (2011)

QSAR Models for Phosphoramidate Prodrugs of 2′-Methylcytidine as Inhibitors of Hepatitis C Virus Based on PSO Boosting
Cheng, Z. and Zhang, Y. and Zhou, C.
Chemical Biology & Drug Design (2011)

Divergence of Structure and Function in the Haloacid Dehalogenase Enzyme Superfamily: Bacteroides thetaiotaomicron BT2127 Is an Inorganic Pyrophosphatase
Huang, H. and Patskovsky, Y. and Toro, R. and Farelli, J.D. and Pandya, C. and Almo, S.C. and Allen, K.N. and Dunaway-Mariano, D.
Biochemistry (2011)

Synthesis, stability, biochemical and pharmacokinetic properties of a new potent and selective 4-oxo-beta-lactam inhibitor of human leukocyte elastase
Mulchande, J. and Simoes, S.I. and Gaspar, M.M. and Eleuterio, C.V. and Oliveira, R. and Cruz, M.E.M. and Moreira, R. and Iley, J.
Journal of Enzyme Inhibition and Medicinal Chemistry 169-175 (2011)

Synthesis and antileishmanial activity of new 1-aryl-1H-pyrazole-4-carboximidamides derivatives
Santos, M.S. and Gomes, A.O. and Bernardino, A.M.R. and Souza, M.C. and Khan, M.A. and Brito, M.A. and Castro, H.C. and Abreu, P.A. and Rodrigues, C.R. and Leo, R.M.M. and others
Journal of the Brazilian Chemical Society 352-358 (2011)

Mining for bioactive scaffolds with scaffold networks improved compound set enrichment from primary screening data.
Varin, T. and Schuffenhauer, A. and Ertl, P. and Renner, S.
Journal of chemical information and modeling (2011)

Non-covalent interaction of dietary polyphenols with total plasma proteins of type II diabetes: molecular structure/property--affinity relationships
Xiao, J. and Zhao, Y. and Wang, H. and Yuan, Y. and Yang, F. and Zhang, C. and Kai, G.
Integr. Biol. 1087-1094 (2011)

Design, synthesis and potential 6 Hz psychomotor seizure test activity of some novel 2-(substituted)-3-$\sbstituted] amino$\}$ quinazolin-4 (3H)-one
Kumar, P. and Shrivastava, B. and Pandeya, S.N. and Stables, J.P.
European journal of medicinal chemistry (2011)

Determinants of sweetness in proteins: a topological approach
Temussi, P.A.
Journal of Molecular Recognition 1033-1042 (2011)

A TLC study of the lipophilicity of new antimycobacterial active benzoxazine derivatives containing a thioxo group
Petrl\}kova, E. and Waisser, K.
JPC-Journal of Planar Chromatography-Modern TLC 196-200 (2011)

Properties and potency of small molecule agents for treatment of Mycobacterium tuberculosis infections of the central nervous system
Bartzatt, R.
Central Nervous System Agents in Medicinal Chemistry (Formerly Current Medicinal 66-72 (2011)

Receptor-dependent (RD) 3D-QSAR approach of a series of benzylpiperidine inhibitors of human acetylcholinesterase (HuAChE)
Araujo, J.Q. and de Brito, M.A. and Hoelz, L.V.B. and de Alencastro, R.B. and Castro, H.C. and Rodrigues, C.R. and Albuquerque, M.G.
European journal of medicinal chemistry 39-51 (2011)

Experimental validation and docking studies of flavone derivatives on aldose reductase involved in diabetic retinopathy, neuropathy, and nephropathy
Nataraj Sekhar, P. and Kavi Kishor, PB and Zubaidha, PK and Hashmi, AM and Kadam, TA and Anandareddy, L. and De Maeyer, M. and Praveen Kumar, K. and Vijaya Bhaskar, B. and Munichandrababu, T. and others
Medicinal Chemistry Research 1-16 (2011)

Synthesis, antitubercular activity, and SAR study of N-substituted-phenylamino-5-methyl-1H-1, 2, 3-triazole-4-carbohydrazides
Jordao, A.K. and Sathler, P.C. and Ferreira, V.F. and Campos, V.R. and de Souza, M.C.B.V. and Castro, H.C. and Lannes, A. and Lourenoo, A. and Rodrigues, C.R. and Bello, M.L. and others
Bioorganic & Medicinal Chemistry (2011)

Cloning, expression, molecular modelling and docking analysis of glutathione transferase from Saccharum officinarum
Ghelfi, A. and Gaziola, SA and Cia, MC and Chabregas, SM and Falco, MC and Kuser-Falcao, PR and Azevedo, RA
Annals of Applied Biology (2011)

Potential of long chain ionic liquids for on-line sample concentration techniques: Application to micelle to solvent stacking
Quirino, J.P. and Anres, P. and Sirieix-Plenet, J. and Delaunay, N. and Gareil, P.
Journal of Chromatography A (2011)

Scalping of four aroma compounds by one common (LDPE) and one biosourced (PLA) packaging materials during high pressure treatments
Mauricio-Iglesias, M. and Peyron, S. and Chalier, P. and Gontard, N.
Journal of Food Engineering 9-15 (2011)

Glioma stem cell proliferation and tumor growth are promoted by nitric oxide synthase-2
Eyler, C.E. and Wu, Q. and Yan, K. and MacSwords, J.M. and Chandler-Militello, D. and Misuraca, K.L. and Lathia, J.D. and Forrester, M.T. and Lee, J. and Stamler, J.S. and others
Cell 53-66 (2011)

Synthesis and Antimycobacterial Activity of Novel Amino Alcohols Containing Central Core of the Anti-HIV Drugs Lopinavir and Ritonavir
Gomes, C.R.B. and Moreth, M. and Cardinot, D. and Kopke, V. and Cunico, W. and da Silva Lourenco, M.C. and de Souza, M.V.N.
Chemical Biology & Drug Design (2011)

Potential carcinogenic hazards of non-regulated disinfection by-products: Haloquinones, halo-cyclopentene and cyclohexene derivatives, N-halamines, halonitriles, and heterocyclic amines
Bull, R.J. and Reckhow, D.A. and Li, X. and Humpage, A.R. and Joll, C. and Hrudey, S.E.
Toxicology (2011)

Selenosemicarbazones as potent cruzipain inhibitors and their antiparasitic properties against Trypanosoma cruzi
Pizzo, C. and Faral-Tello, P. and Salinas, G. and Flo, M. and Robello, C. and Wipf, P. and Mahler, S.G.
Med. Chem. Commun. (2011)

Oxoquinoline Derivatives: Identification and Structure--Activity Relationship (SAR) Analysis of New Anti-HSV-1 Agents
Abreu, P.A. and da Silva, V.A.G.G. and Santos, F.C. and Castro, H.C. and Riscado, C.S. and de Souza, M.T. and Ribeiro, C.P. and Barbosa, J.E. and dos Santos, C.C.C. and Rodrigues, C.R. and others
Current microbiology 1-6 (2011)

Antitubercular Activity of New Coumarins
Cardoso, S.H. and Barreto, M.B. and Lourenco, M. and Henriques, M.G.M.O. and Candea, A.L.P. and Kaiser, C.R. and de Souza, M.V.N.
Chemical Biology & Drug Design (2011)

Synthesis and antimycobacterial activity of novel amino alcohol derivatives
Cunico, W. and Gomes, C.R.B. and Ferreira, M.L.G. and Ferreira, T.G. and Cardinot, D. and de Souza, M.V.N. and Lourenco, M.
European journal of medicinal chemistry (2011)

Small molecule inhibitors of ezrin inhibit the invasive phenotype of osteosarcoma cells
Bulut, G. and Hong, SH and Chen, K. and Beauchamp, EM and Rahim, S. and Kosturko, GW and Glasgow, E. and Dakshanamurthy, S. and Lee, HS and Daar, I. and others
Oncogene (2011)

Packing incentives and a reliable N--HN--pyridine synthon in co-crystallization of bipyridines with two agrochemical actives
Nauha, E. and Kolehmainen, E. and Nissinen, M.
CrystEngComm (2011)

Sulfonamides as a new scaffold for hypoxia inducible factor pathway inhibitors
Tan, C. and de Noronha, R. and Devi, N.S. and Jabbar, A.A. and Kaluz, S. and Liu, Y. and Reid Mooring, S. and Nicolaou, KC and Wang, B. and Van Meir, E.G.
Bioorganic & medicinal chemistry letters (2011)

Molecular path for ligand search
Lu, T. and Qiao, Y.Y. and Shen, P.W.
Chinese Chemical Letters (2011)

Fluorescence Turn On by Cholate Aggregates
Baldridge, A. and Amador, A. and Tolbert, L.M.
Langmuir (2011)

Docking studies towards exploring antiviral compounds against envelope protein of yellow fever virus
Umamaheswari, A. and Kumar, M.M. and Pradhan, D. and Marisetty, H.
Interdisciplinary Sciences: Computational Life Sciences 64-77 (2011)

EVALUATION OF KEY FLAVOR COMPOUNDS IN REDUCED-AND FULL-FAT CHEDDAR CHEESES USING SENSORY STUDIES ON MODEL SYSTEMS
KIM, MK and DRAKE, SL and DRAKE, MA
Journal of Sensory Studies (2011)

beta-blockers as endocrine disruptors: the potential effects of human beta-blockers on aquatic organisms
Massarsky, A. and Trudeau, V.L. and Moon, T.W.
Journal of Experimental Zoology Part A: Ecological Genetics and Physiology (2011)

Design, synthesis and anticonvulsant evaluation of novel< i> N-(4-substituted phenyl)-2-[4-(substituted) benzylidene]-hydrazinecarbothio amides
Tripathi, L. and Kumar, P. and Singh, R. and Stables, J.P.
European Journal of Medicinal Chemistry (2011)

Binding Affinities and Protein Ligand Complex Geometries of Some Quinolylaryl alpha, beta-unsaturated Ketones
Hamlaoui, I. and Boulfelfel, S.E. and Krid, A. and Bencharif, M.
Journal of Health Science 397-400 (2011)

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
Sushko, I. and Novotarskyi, S. and Korner, R. and Pandey, A.K. and Rupp, M. and Teetz, W. and Brandmaier, S. and Abdelaziz, A. and Prokopenko, V.V. and Tanchuk, V.Y. and others
Journal of computer-aided molecular design 1-22 (2011)

Effects on membrane lateral pressure suggest permeation mechanisms for bacterial quorum signaling molecules
Kamaraju, K. and Smith, J.A.I. and Wang, J. and Roy, V. and Sintim, H.O. and Bentley, W.E. and Sukharev, S.
Biochemistry (2011)

2-Substituted 5, 6-dimethyl-3-phenylsulfonyl-pyrazolo [1, 5-a] pyrimidines: New series of highly potent and specific serotonin 5-HT6 receptor antagonists
Ivachtchenko, A.V. and Golovina, E.S. and Kadieva, M.G. and Koryakova, A.G. and Mitkin, O.D. and Tkachenko, S.E. and Kysil, V.M. and Okun, I.
European journal of medicinal chemistry (2011)

Trypanocidal properties, structure-activity relationship and computational studies of quinoxaline 1, 4-di-N-oxide derivatives
Estevez, Y. and Quiliano, M. and Burguete, A. and Cabanillas, B. and Zimic, M. and Malaga, E. and Verastegui, M. and Perez-Silanes, S. and Aldana, I. and Monge, A. and others
Experimental parasitology (2011)

What has polar surface area ever done for drug discovery?
Clark, D.E.
Future 469-484 (2011)

In silico screening strategies for novel inhibitors of parasitic diseases
Ferreira, R.S. and Guido, R.V.C. and Andricopulo, A.D. and Oliva, G.
Expert Opinion on Drug Discovery 1-9 (2011)

Bis (oxyphenylene) benzimidazoles: a novel class of anti-< i> Plasmodium falciparum agents
Mayence, A. and Vanden Eynde, J.J. and Kaiser, M. and Brun, R. and Yarlett, N. and Huang, T.L.
Bioorganic & Medicinal Chemistry (2011)

INHIBITORY EFFECTS OF PLANT COMPOUNDS ON ENZYMATIC AND ACTIVITIES INDUCED BY A SNAKE PHOSPHOLIPASE A 2
PEREANEZ, J.A. and NUNEZ, V. and PATINO, A.C. and LONDONO, M. and QUINTANA, J.C.
Vitae 295-304 (2011)

Stability of polylactic acid particles and release of fluorochromes upon topical application on human skin explants
Rancan, F. and Todorova, A. and Hadam, S. and Papakostas, D. and Luciani, E. and Graf, C. and Gernert, U. and Ruhl, E. and Verrier, B. and Sterry, W. and others
European Journal of Pharmaceutics and Biopharmaceutics (2011)

Molecular structure, pKa, lipophilicity, solubility, absorption, polar surface area, and blood brain barrier penetration of some antiangiogenic agents
Remko, M. and Bohac, A. and Kovacikova, L.
Structural Chemistry 1-14 (2011)

New salicylamide and sulfonamide derivatives of quinoxaline 1, 4-di-N-oxide with antileishmanial and antimalarial activities
Barea, C. and Pabon, A. and Castillo, D. and Zimic, M. and Quiliano, M. and Galiano, S. and Perez-Silanes, S. and Monge, A. and Deharo, E. and Aldana Moraza, I.
Bioorganic & medicinal chemistry letters (2011)

Synthesis, Biopharmaceutical Characterization, Antimicrobial and Antioxidant Activities of 1-(4'-O-[beta]-D-Glucopyranosyloxy-2'-hydroxyphenyl)-3-aryl-propane-1, 3-diones
Sheikh, J. and Parvez, A. and Juneja, H. and Ingle, V. and Chohan, Z. and Youssoufi, M. and Ben Hadda, T.
European journal of medicinal chemistry (2011)

Nanostructured Carbon--Metal Oxide Hybrids as Amphiphilic Emulsion Catalysts
Ruiz, M.P. and Faria, J. and Shen, M. and Drexler, S. and Prasomsri, T. and Resasco, D.E.
ChemSusChem 964-974 (2011)

Computational evaluation of some indenopyrazole derivatives as anticancer compounds; application of QSAR and docking methodologies
Shahlaei, M. and Fassihi, A. and Saghaie, L. and Arkan, E. and Madadkar-Sobhani, A. and Pourhossein, A.
Journal of Enzyme Inhibition and Medicinal Chemistry 1-17 (2011)

Analogue-based design, synthesis and molecular docking analysis of 2, 3 diaryl quinazolinones as non-ulcerogenic anti-inflammatory agents
Manivannan, E. and Chaturvedi, SC
Bioorganic & medicinal chemistry (2011)

Novel Positive Allosteric Modulators of the Human 7 Nicotinic Acetylcholine Receptor
Arias, H.R. and Gu, R.X. and Feuerbach, D. and Guo, B.B. and ye, yong and Wei, D.Q.H.
Biochemistry (2011)

Synthesis and anticancer activities of some novel 2-(benzo [d] thiazol-2-yl)-8-substituted-2H-pyrazolo [4, 3-c] quinolin-3 (5H)-ones
Reis, R.R. and Azevedo, E.C. and de Souza, M.C.B.V. and Ferreira, V.F. and Montenegro, R.C. and Araujo, A.J. and Pessoa, C. and Costa-Lotufo, L.V. and de Moraes, M.O. and de Souza, A.M.T. and others
European journal of medicinal chemistry (2011)

The hydroxyl functionality and a rigid proximal N are required for forming a novel non-covalent quinine-heme complex
Alumasa, J.N. and Gorka, A.P. and Casabianca, L.B. and Comstock, E. and de Dios, A.C. and Roepe, P.D.
Journal of Inorganic Biochemistry 467-475 (2011)

Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping
Kim, M. and Chung, J.Y. and Ryu, J.S. and Hah, J.M.
Bioorganic & medicinal chemistry letters (2011)

Liquid Chromatography-Mass Spectrometry Identification of Imidacloprid Photolysis Products
Ding, T. and Jacobs, D. and Lavine, B.K.
Microchemical Journal (2011)

Electronic Laboratory Notebook: The Academic Point of View
Rudolphi, F. and Goosen, L.J.
Journal of Chemical Information and Modeling (2011)

In silico adme/tox predictions
Lagorce, D. and Reynes, C. and CAMPROUX, A.C. and Miteva, M.A. and Sperandio, O. and Villoutreix, B.O.
ADMET for Medicinal Chemists: A Practical Guide 29 (2011)

Synthesis, antibacterial activity and quantum-chemical studies of novel 2-arylidenehydrazinyl-4-arylthiazole analogues
Alam, M.S. and Liu, L. and Lee, Y.E. and Lee, D.U.
Chemical & pharmaceutical bulletin 568-573 (2011)

Protective effect of novel pyridoindole derivatives on ischemia/reperfusion injury of the isolated rat heart
Broskova, Z. and Knezl, V.
Pharmacological Reports 967-974 (2011)

Antiviral Activity of Cardiospermum Halicacabum L. Extract against Coinfecting Agents HIV and HBV
Murugan, K. and Prabu, R.V. and Sangeetha, S. and Al-Sohaibani, S.
Journal of Herbs, Spices & Medicinal Plants 403-418 (2011)

Structure-activity relationship of cinnamaldehyde analogs as inhibitors of AI-2 based quorum sensing and their effect on virulence of Vibrio spp
Brackman, G. and Celen, S. and Hillaert, U. and Van Calenbergh, S. and Cos, P. and Maes, L. and Nelis, H.J. and Coenye, T.
PloS one e16084 (2011)

Comparison of the polymorphs and solvates of two analogous fungicides—a case study of the applicability of a supramolecular synthon approach in crystal engineering
Nauha, E. and Ojala, A. and Nissinen, M. and Saxell, H.
CrystEngComm (2011)

Design Strategies for Bivalent Ligands Targeting GPCRs
Shonberg, J. and Scammells, P.J. and Capuano, B.
ChemMedChem 963-974 (2011)

Synthesis and Physicochemical Characterization of Carbon Backbone Modified [Gd (TTDA)(H2O)] 2- Derivatives
Chang, Y.H. and Chen, C.Y. and Singh, G. and Chen, H.Y. and Liu, G.C. and Goan, Y.G. and Aime, S. and Wang, Y.M.
Inorganic Chemistry (2011)

New Fluorescent Probes Targeting the Mitochondrial-Located Translocator Protein 18 kDa (TSPO) as Activated Microglia Imaging Agents
Denora, N. and Laquintana, V. and Trapani, A. and Suzuki, H. and Sawada, M. and Trapani, G.
Pharmaceutical research 1-13 (2011)

Therapeutic potential of CCR1 antagonists for multiple myeloma
Karash, A.R. and Gilchrist, A.
Future 1889-1908 (2011)

Importance of Physicochemical Properties for the Design of New Pesticides†
Akamatsu, M.
Journal of Agricultural and Food Chemistry (2011)

Rhodium (II) acetate-catalyzed stereoselective synthesis, SAR and anti-HIV activity of novel oxindoles bearing cyclopropane ring
Kumari, G. and Modi, M. and Gupta, S.K. and Singh, R.K. and others
European journal of medicinal chemistry (2011)

A web server for predicting inhibitors against bacterial target GlmU protein
Singla, D. and Anurag, M. and Dash, D. and Raghava, G.
BMC pharmacology 5 (2011)

Azide derivatized anticancer agents of Vitamin K< sub> 3: X-ray structural, DSC, resonance spectral and API studies
Badave, K. and Patil, Y. and Gonnade, R. and Srinivas, D. and Dasgupta, R. and Khan, A. and Rane, S.
Journal of Molecular Structure (2011)

ANCA: A Family of Fluorescent Probes that Bind and Stain Amyloid Plaques in Human Tissue
Chang, W. and Dakanali, M. and Capule, C. and Sigurdson, C. and Yang, J. and Theodorakis, E.A.
ACS Chemical Neuroscience (2011)

Novel inhibitors to Taenia solium Cu/Zn superoxide dismutase identified by virtual screening
Garc\}a-Gutierrez, P. and Landa-Piedra, A. and Rodr\}guez-Romero, A. and Parra-Unda, R. and Rojo-Dom\}nguez, A.
Journal of computer-aided molecular design 1-11 (2011)

Comparison of in vitro metabolism of ticlopidine by human cytochrome P450 2B6 and rabbit cytochrome P450 2B4
Talakad, J.C. and Shah, M.B. and Walker, G.S. and Xiang, C. and Halpert, J.R. and Dalvie, D.
Drug Metabolism and Disposition 539-550 (2011)

Bis [3, 5-bis (benzylidene)-4-oxo-1-piperidinyl] amides: A Novel Class of Potent Cytotoxins
Das, S. and Das, U. and Varela-Ram\}rez, A. and Lema, C. and Aguilera, R.J. and Balzarini, J. and De Clercq, E. and Dimmock, S.G. and Gorecki, D.K.J. and Dimmock, J.R.
ChemMedChem 1892-1899 (2011)

Tuning the Self-Assembly of the Bioactive Dipeptide l-Carnosine by Incorporation of a Bulky Aromatic Substituent
Castelletto, V. and Cheng, G. and Greenland, B.W. and Hamley, I.W. and Harris, P.J.F.
Langmuir (2011)

Synthetic molecular mimics of naturally occurring cyclopentenones exhibit antifungal activity towards pathogenic fungi
Zhou, Y. and Behrendt, J. and Sutherland, A. and Griffiths, G.
Microbiology (2011)

Synthesis and Antiviral Activity of Novel 1, 3, 4-Thiadiazine Derivatives
Yang, Y. and Feng, Z. and Jiang, J. and Yang, Y. and Pan, X. and Zhang, P.
Chemical & pharmaceutical bulletin 1016-1019 (2011)

Identification and characterization of diarylimidazoles as hybrid inhibitors of butyrylcholinesterase and amyloid beta fibril formation
Karlsson, D. and Fallarero, A. and Brunhofer, G. and Guzik, P. and Prinz, M. and Holzgrabe, U. and Erker, T. and Vuorela, P.
European Journal of Pharmaceutical Sciences (2011)

Synthesis and Antimycobacterial Evaluation of N-(E)-heteroaromaticpyrazine-2-carbohydrazide Derivatives
HS Lima, C. and GMO Henriques, M. and LP Candea, A. and CS Lourenco, M. and AFM Bezerra, F. and L Ferreira, M. and R Kaiser, C. and VN de Souza, M.
Medicinal Chemistry 245-249 (2011)

FlaME: Flash Molecular Editor-a 2D structure input tool for the web
Dallakian, P. and Haider, N.
Journal of cheminformatics 6 (2011)

Synthesis and Antitubercular Activity of New L-serinyl Hydrazone Derivatives
Campbell Pinheiro, A. and Roland Kaiser, C. and Cristina Mendonca Nogueira, T. and Aquino Carvalho, S. and Ferreira da Silva, E. and de Oliveira Feitosa, L. and das Gracas, M.O.H. and Luis Peixoto Candea, A. and Cristina Silva Lourenco, M. and Vinicius Nora de Souza, M. and others
Medicinal Chemistry 611-623 (2011)

Some Trends in Chem (o) informatics
Warr, W.A.
Methods in molecular biology (Clifton, NJ) 1-37 (2011)

K-Screen: A Free Application for High Throughput Screening Data Analysis, Visualization, and Laboratory Information Management
Tai, D. and Chaguturu, R. and Fang, J.
Combinatorial Chemistry &\# 38; High Throughput Screening 757-765 (2011)

High-throughput screening of PLGA thin films utilizing hydrophobic fluorescent dyes for hydrophobic drug compounds
Steele, T.W.J. and Huang, C.L. and Kumar, S. and Widjaja, E. and Chiang Boey, F.Y. and Loo, J.S.C. and Venkatraman, S.S.
Journal of Pharmaceutical Sciences (2011)

Trazodone: properties and utility in multiple disorders
Mittur, A.
Expert Review of Clinical Pharmacology 181-196 (2011)

Quantification of endocannabinoids in biological systems by chromatography and mass spectrometry: A comprehensive review from an analytical and biological perspective
Zoerner, A.A. and Gutzki, F.M. and Batkai, S. and May, M. and Rakers, C. and Engeli, S. and Jordan, J. and Tsikas, D.
Biochimica et Biophysica Acta (BBA)-Molecular and Cell Biology of Lipids (2011)

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