Hierarchical structure-based virtual screening for drug design

Abstract

Virtual ligand screening (VLS) has become an established approach for identification of new hit compounds for drug discovery programs. Recently hierarchical structure-based VLS (SB-VLS) protocols consisting of different levels of filtering have been developed. It was demonstrated that such hierarchical procedures based on docking-scoring methodology significantly improve the speed and the quality of SB-VLS. Here we overview current SB-VLS methods and hierarchical VLS protocols. Finally we present recent success stories obtained with hierarchical VLS methods. © 2008 Taylor and Francis Group, LLC.