A NON-LINEAR STRUCTURE-PROPERTY MODEL FOR OCTANOL-WATER PARTITION COEFFICIENT.

ABSTRACT: Octanol-water partition coefficient (K(ow)) is an important thermodynamic property used to characterize the partitioning of solutes between an aqueous and organic phase and has importance in such areas as pharmacology, pharmacokinetics, pharmacodynamics, chemical production and environmental toxicology. We present a non-linear quantitative structure-property relationship model for determining K(ow) values of new molecules in silico. A total of 823 descriptors were generated for 11,308 molecules whose K(ow) values are reported in the PhysProp dataset by Syracuse Research. Optimum network architecture and its associated inputs were identified using a wrapper-based feature selection algorithm that combines differential evolution and artificial neural networks. A network architecture of 50-33-

SUBMITTER: Yerramsetty KM 

PROVIDER: S-EPMC3505089 | biostudies-literature | 2012 Oct

REPOSITORIES: biostudies-literature