Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

Docking tools to predict whether and how a small molecule binds to a target can be applied
if a structural model of such target is available. The reliability of docking depends, however …

The reproducibility of experiments has been a long standing impediment for further scientific
progress. Computational methods have been instrumental in drug discovery efforts owing to …

Highlights•Chemical descriptors in modeling drug-target interaction.•Modeling approaches
in drug-target interaction prediction.•Machine learning and deep learning models in drug …

The aim of virtual screening (VS) is to identify bioactive compounds through computational
means, by employing knowledge about the protein target (structure-based VS) or known …

Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …

The interplay between life sciences and advancing technology drives a continuous cycle of
chemical data growth; these data are most often stored in open or partially open databases …

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

Frog is a web tool dedicated to small compound 3D generation. Here we present the new
version, Frog2, which allows the generation of conformation ensembles of small molecules …

Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …