Best of both worlds: on the complementarity of ligand-based and structure-based virtual screening.

ABSTRACT: Virtual screening with docking is an integral component of drug design, particularly during hit finding phases. While successful prospective studies of virtual screening exist, it remains a significant challenge to identify best practices a priori due to the many factors that influence the final outcome, including targets, data sets, software, metrics, and expert knowledge of the users. This study investigates the extent to which ligand-based methods can be applied to improve structure-based methods. The use of ligand-based methods to modulate the number of hits identified using the protein-ligand complex and also the diversity of these hits from the crystallographic ligand is discussed. In this study, 40 CDK2 ligand complexes were used together with two external data sets containing both

SUBMITTER: Broccatelli F 

PROVIDER: S-EPMC4068864 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature