VolSurf

VolSurf is a computational procedure to produce 2D molecular descriptors from 3D molecular interaction energy grid maps. The basic idea of VolSurf is to compress the information present in 3D maps into a few 2D numerical descriptors which are very simple to understand and to interpret. VolSurf descriptors are specifically designed for the optimisation of in silico pharmacokinetic properties (eADME or IS-DMPK).

VolSurf working examples for passive intestinal and brain permeability, solubility, cytochrome P450 inhibition are extensively reported in the most recent literature [J.Med.Chem. 43, 2204-2216 (2000)].

By using multivariate statistics coupled with interactive 2D and 3D plots, valuable insights for drug design, PK profiling and screening are obtained. Thus VolSurf program appears as a valuable new property filter in virtual screening and a novel tool in optimising the pharmacokinetic profile for pharmaceutically relevant compounds.

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