Quantitative structure/activity relationship modelling of pharmacokinetic properties using genetic algorithm-combined partial least squares method

Abstract

Quantitative structure/activity relationship (QSAR) approaches have widely been applied to gain deeper understandings of the relationships between ADME parameters and molecular structure and properties. QSAR models for predicting ADME properties are required to cover structurally diverse compounds. In the present investigation, we describe application of genetic algorithm-combined partial least squares (GA-PLS) method to QSAR modelling of various ADME properties. By selecting an appropriate set of molecular descriptors automatically by the use of genetic algorithm, many ADME properties could be well-explained by simple molecular descriptors derived from 2-dimensional chemical structure.