Molecular docking is a widely-used computational tool for the study of molecular recognition,
which aims to predict the binding mode and binding affinity of a complex formed by two or …

The scoring function is one of the most important components in structure-based drug
design. Despite considerable success, accurate and rapid prediction of protein–ligand …

In structure-based screens for new ligands, a molecular docking algorithm must rapidly
score many molecules in multiple configurations, accounting for both the ligand's …

Detection, comparison and analyses of binding pockets are pivotal to structure-based drug
design endeavors, from hit identification, screening of exosites and de-orphanization of …

Molecular docking programs play an important role in drug development and many well‐
established methods exist. However, there are two situations for which the performance of …

Many molecular docking programs are available nowadays, and thus it is of great practical
value to evaluate and compare their performance. We have conducted an extensive …

Abstract Structure‐and ligand‐based virtual‐screening methods (docking, 2D‐and 3D‐
similarity searching) were analysed for their effectiveness in virtual screening against four …

Molecular docking is a simulation process where the binding of a small molecule is
identified in the structure of a protein target. There are several different computational …

Cheminformatics can be broadly described as any attempt to use chemical information to
infer the relationships between or attributes of chemical structures. From a drug discovery …

Dihydropteroate synthase (DHPS) is a key enzyme in bacterial folate synthesis and the
target of the sulfonamide class of antibacterials. Resistance and toxicities associated with …