Virtual screening is a powerful methodology to search for new small molecule inhibitors
against a desired molecular target. Usually, it involves evaluating thousands of compounds …

As the number of structurally resolved protein–ligand complexes increases, the ligand-
binding pockets of many proteins have been found to accommodate multiple different …

This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

There are several methods for virtual screening of databases of small organic compounds to
find tight binders to a given protein target. Recent reviews in Drug Discovery Today have …

Background Docking and scoring large libraries of ligands against target proteins forms the
basis of structure-based virtual screening. The problem is trivially parallelizable, and …

Benchmarking is a crucial step in evaluating virtual screening methods for drug discovery.
One major issue that arises among benchmarking data sets is a lack of a standardized …

Abstract Structure-based virtual screening plays a significant role in drug-discovery. The
method virtually docks millions of compounds from corporate or public libraries into a …

Abstract Structure-based virtual screening (SBVS) is a computational approach used in the
early-stage drug discovery campaign to search a chemical compound library for novel …

To provide practical means for rapidly scanning the extensive experimental combinatorial
chemistry libraries now available for high-throughput screening (HTS), it is essential to …

Virtual screening is a computational strategy used in drug discovery research to identify
active small molecules against a certain biological target from a large chemical library. It …