| Comprehensive Computational Assessment of ADME Properties Using Mapping Techniques |
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Presentation: P01006 Session: Cheminformatics, Library Design and Virtual HTS - Poster SessionKonstantin Balakin, Yan A. Ivanenkov, Nikolay P. Savchuk, Andrey A. Ivashchenko and Sean Ekins (GeneGo, Inc.), ChemDiv, Inc. Presenting Author: Konstantin Balakin, ChemDiv, Inc. - USA One strategy to potentially improve the success of drug discovery is to apply computational approaches early in the process to select molecules and scaffolds with ideal binding and physicochemical properties. We have applied Sammon non-linear maps, Support Vector Machines and Kohonen Self Organizing Maps to modeling several datasets for ADME properties including human intestinal absorption, blood brain barrier permeability, cytochrome P450 binding, plasma protein binding, P-gp inhibition, volume of distribution and plasma half life. The developed models are useful for virtual ADME profiling of combinatorial libraries and selecting compounds for in vitro and in vivo testing. |