alexa VolSurf: a new tool for the pharmacokinetic optimization of lead compounds.
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Data Mining in Genomics & Proteomics

Author(s): Cruciani G, Pastor M, Guba W

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Abstract A method for the modeling and prediction of pharmacokinetic properties based on computed molecular interaction fields and multivariate statistics has been investigated in different experimental datasets. The program VolSurf was used to correlate 3D molecular structures with physico-chemical and pharmacokinetic properties. In membrane partitioning, VolSurf produced a two-component model explaining 94\% of the total variation with a predictive q(2) of 0.90. This result was achieved without conformational sampling and without any quantum-chemical calculation. For the prediction of blood-brain barrier penetration the VolSurf model was able to predict the BBB profile for most of the drugs in the external prediction set. In Caco-2 and MDCK permeation experiments, VolSurf was used with success to establish statistical models and to predict the behaviour of new compounds. The method thus appears as a valuable new property filter in virtual screening and as a novel tool in optimizing the pharmacokinetic profile of pharmaceutically relevant compounds.
This article was published in Eur J Pharm Sci and referenced in Journal of Data Mining in Genomics & Proteomics

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