Cartesian Genetic Programming and the Post Docking Filtering Problem

Abstract

Structure-based virtual screening is a technology increasingly used in drug discovery. Although successful at estimating binding modes for input ligands, these technologies are less successful at ranking true hits correctly by binding free energy. This chapter presents the automated removal of false positives for virtual hit sets, by evolving a post docking filter using Cartesian Genetic Programming (CGP). We also investigate characteristics of CGP for this problem and confirm the absence of bloat and the usefulness of neutral drift.