Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is a …

Highlights•High-throughput docking of small molecules is very successful in hit identification,
particularly for screening mainly rigid fragments.•Classical force fields with implicit solvent …

Most life science processes involve, at the atomic scale, recognition between two molecules.
The prediction of such interactions at the molecular level, by so-called docking software, is a …

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 …

BACE1 (β-secretase, memapsin 2, Asp2) has emerged as a promising target for the
treatment of Alzheimer's disease. BACE1 is an aspartic protease which functions in the first …

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 …

Molecular dynamics (MD) simulations are useful tools for structure-based drug design. We
review recent publications in which explicit solvent MD was used at the initial or final stages …

Drug discovery is important in cancer therapy and precision medicines. Traditional
approaches of drug discovery are mainly based on in vivo animal experiments and in vitro …

Ligand-docking-based methods are starting to play a critical role in lead discovery and
optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond …

Fragment based drug design has emerged as an effective alternative to high throughput
screening for the identification of lead compounds in drug discovery in the past fifteen years …