We survey low cost high-throughput virtual screening (HTVS) computer programs for
instructors who wish to demonstrate molecular docking in their courses. Since HTVS …

Molecular docking is a key tool in structural molecular biology and computer‐assisted drug
design. The goal of ligand–protein docking is to predict the predominant binding mode (s) of …

Large-scale computing technologies have enabled high-throughput virtual screening
involving thousands to millions of drug candidates. It is not trivial, however, for biochemical …

Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …

Virtual molecular docking is a computational method used in computer‐aided drug
discovery that calculates the binding affinity of a small molecule drug candidate to a target …

Background Molecular-docking-based virtual screening is an important tool in drug
discovery that is used to significantly reduce the number of possible chemical compounds to …

Computational modeling of drug binding to proteins is an integral component of direct drug
design. Particularly, structure-based virtual screening is often used to perform large-scale …

Identification of chemical compounds with specific biological activities is an important step in
both chemical biology and drug discovery. When the structure of the intended target is …

The rapid advances of 3D techniques for the structural determination of proteins and the
development of numerous computational methods and strategies have led to identifying …

Background Small-molecule docking is an important tool in studying receptor-ligand
interactions and in identifying potential drug candidates. Previously, we developed a …