Digital Filters for Molecular Interaction Field Descriptors.

Abstract

Descriptor properties are often neglected when building 3D-QSAR models. The relevance of correlation and distribution profiles is tested in terms of the models' prediction power. A different approach to filter descriptors prior to variable selection is proposed. Additionally, a protocol for molecular interaction field descriptors selection and model validation is presented. The algorithms and protocols presented are quite simple and enable a different and powerful way to create parsimonious interaction field-based models.