New Methodologies for Ligand-Based Virtual Screening

Florence   L.   Stahura; Jürgen      Bajorath

Abstract

Computational screening of compound databases has become increasingly popular in pharmaceutical research. Virtual screening approaches can roughly be divided into target structure-based screening (often referred to as docking) and screening using active compounds as templates (ligand-based virtual screening). Ligand-based screening techniques essentially focus on comparative molecular similarity analysis of compounds with known and unknown activity, regardless of the methods or algorithms used. In this review, we first provide an overview of widely used ligand-based virtual screening approaches including various database filters and then discuss recent trends in this field and new methodological developments.

Keywords: virtual screening, ligand-based design, compound filtering, molecular similarity, compound classification, activity-based selection, database filtering, hit identification