Virtual screening (VSa) of compound databases has become a popular hit identification
technique and a major playground for computational method development. 1 Relevant …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …

A rational approach is needed to maximize the chances of finding new drugs, and to exploit
the opportunities of potential new drug targets emerging from genomic and proteomic …

Chemoinformatics is broadly a scientific discipline encompassing the design, creation,
organization, management, retrieval, analysis, dissemination, visualization and use of …

Docking is a computational technique that places a small molecule (ligand) in the binding
site of its macromolecular target (receptor) and estimates its binding affinity. This review …

Whereas docking screens have emerged as the most practical way to use protein structure
for ligand discovery, an inconsistent track record raises questions about how well docking …

With an ever‐increasing number of protein structures being solved by X‐ray crystallography,
the use of protein–ligand docking algorithms to assess candidate ligands for a binding site …

Structure-based Drug Design (SBDD) is an essential part of the modern medicinal
chemistry, and has led to the acceleration of many projects, and even to drugs on the …

Structure-based virtual screening methods are, nowadays, one of the key pillars of
computational drug discovery. In recent years, a series of studies have reported docking …