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 …

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 …

CavityPlus is a web server that offers protein cavity detection and various functional
analyses. Using protein three-dimensional structural information as the input, CavityPlus …

Similarity-search methods using molecular fingerprints are an important tool for ligand-
based virtual screening. A huge variety of fingerprints exist and their performance, usually …

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

We developed a novel approach called SHAFTS (SHA pe-F ea T ure S imilarity) for 3D
molecular similarity calculation and ligand-based virtual screening. SHAFTS adopts a hybrid …

Introduction: Virtual screening (VS) has emerged as an important tool in identifying bioactive
compounds through computational means, by employing knowledge about the protein target …

In this study, we aimed to develop a new ligand-based virtual screening approach using an
effective shape-overlapping procedure and a more robust scoring function (denoted by the …

In recent years, many virtual screening (VS) tools have been developed that employ different
molecular representations and have different speed and accuracy characteristics. In this …

Farnesoid X receptor (FXR) is a promising target for drug discovery against nonalcoholic
fatty liver disease (NAFLD). However, no FXR agonist has been approved for NAFLD so far …