Background In a structure-based virtual screening, the choice of the docking program is
essential for the success of a hit identification. Benchmarks are meant to help in guiding this …

Background Computational approaches have emerged as an instrumental methodology in
modern research. For example, virtual screening by molecular docking is routinely used in …

We present the results of a comprehensive study in which we explored how the docking
procedure affects the performance of a virtual screening approach. We used four docking …

Background Structure-based virtual screening techniques can help to identify new lead
structures and complement other screening approaches in drug discovery. Prior to docking …

AutoDock and Vina are two of the most widely used protein–ligand docking programs. The
fact that these programs are free and available under an open source license, also makes …

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 …

In this study, we aimed to develop a new ligand-based virtual screening approach using an
effective shape-overlapping procedure and a more robust scoring function (denoted by the …

Virtual screening benchmarking studies were carried out on 11 targets to evaluate the
performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM) …

Structure-based virtual screening is carried out using molecular docking programs. A
number of such docking programs are currently available, and the selection of docking …

In this review, several aspects of virtual screening are presented. Although, docking and
scoring have been the most widely employed techniques, ligand-based virtual screening …