Galaxy Visualizer is a web tools that allows easy creation of 3D molecular structures from SMILES by using Molinspiration Galaxy 3D generator. Created molecules may be interactively examined in various display modes, including visualization of various surface properties, such as molecular lipophilicity potential (MLP) and polar surface area (PSA). MDL Molfiles of generated structures may be downloaded for use by in-house programs.
Molecules may be visualized as wire-frame models, tube models, dotted molecular surfaces and space-filling CPK models.
Galaxy Visualizer allows to visualize molecular lipophilicity potential (MLP) on the molecular surface to see which parts of the surface are hydrophobic (encoded by violet and blue colors) and which hydrophilic (orange and red). MLP is calculated from atomic hydrophobicity contributions, the same that are used to calculate the octanol-water partition coefficient (logP) by our miLogP method. MLP is useful property to rationalize various molecular ADME characteristics (like membrane penetration or plasma-protein binding). Analysis of 3-dimensional distribution of hydrophobicity on molecular surface is particularly helpful when explaining differences in observed ADME properties of molecules with the same logP, since, of course, 3D parameter contains much more information then logP expressed by just a single value.
Several common drugs having the same logP (about 2.5) but exhibiting very different 3D hydrophobicity distribution.
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