Abstract Structure-based virtual screening (SBVS) has been widely applied in early-stage
drug discovery. From a problem-centric perspective, we reviewed the recent advances and …

Computer-aided drug design techniques are today largely applied in medicinal chemistry. In
particular, receptor-based virtual screening (VS) studies, in which molecular docking …

A crucial component in structure-based drug discovery is the availability of high-quality three-
dimensional structures of the protein target. Whenever experimental structures were not …

Abstract Comparison of ligand poses generated by protein–ligand docking programs has
often been carried out with the assumption of direct atomic correspondence between ligand …

Searching for new bioactive molecules to design insecticides is a complex process since
pesticides should be highly selective, active against the vector, and bio-safe for humans …

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

The application of molecular benchmarking sets helps to assess the actual performance of
virtual screening (VS) workflows. To improve the efficiency of structure-based VS …

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 …

Molecular docking strategies are one of the most widely used techniques for predicting the
binding mode of a ligand and for obtaining new hits in virtual screening studies. In order to …

The docking accuracy of Glide was evaluated using 16 different docking protocols on 190
protein− fragment complexes representing 78 targets. Standard precision docking (Glide …