The performance of FLAP (Fingerprints for Ligands and Proteins) in virtual screening is
assessed using a subset of the DUD (Directory of Useful Decoys) benchmarking data set …

Virtual screening with docking is an integral component of drug design, particularly during
hit finding phases. While successful prospective studies of virtual screening exist, it remains …

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 …

We have performed virtual screening using some very simple features, by employing the
number of atoms per element as molecular descriptors but without regard to any structural …

The 'model-free'screening engine ProPose implements a general method for performing
simultaneous protein− ligand docking, ligand− ligand alignment, pharmacophore queries …

FieldScreen, a ligand-based Virtual Screening (VS) method, is described. Its use of 3D
molecular fields makes it particularly suitable for scaffold hopping, and we have rigorously …

This study addresses a number of topical issues around the use of protein− ligand docking
in virtual screening. We show that, for the validation of such methods, it is key to use focused …

Ligand‐and target structure‐based methods are widely used in virtual screening, but there is
currently no methodology available that fully integrates these different approaches. Herein …

Virtual screening benchmarking studies were carried out on 11 targets to evaluate the
performance of three commonly used approaches: 2D ligand similarity (Daylight, TOPOSIM) …

We have developed a new virtual screening (VS) method called LigMatch and evaluated its
performance on 13 protein targets using a filtered and clustered version of the directory of …