Virtual screening is a computational approach for the knowledge-based identification of
compounds with a defined biological activity. In contrast to high-throughput screening (HTS) …

In the early stage of drug discovery programs, when the structure of a complex involving a
target and a small molecule is available, structure-based virtual ligand screening methods …

Virtual screening has become a widely used technique for helping in drug discovery
processes. The key to this success is its ability to aid in the identification of novel bioactive …

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 …

A method for ligand-based virtual screening (LBVS), dynamic mapping of consensus
positions (DMC), has been extended to take different potency levels of template compounds …

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 …

The evaluation of ligand conformations is a crucial aspect of structure-based virtual
screening, and scoring functions play significant roles in it. While consensus scoring (CS) …

Evaluation of docking results is one of the most important problems for virtual screening and
in silico drug design. Modern approaches for the identification of active compounds in a …

Structure-based virtual screening is now an established technology for supporting hit finding
and lead optimisation in drug discovery. Recent validation studies have highlighted the poor …

In this review, we discuss a number of computational methods that have been developed or
adapted for molecule classification and virtual screening (VS) of compound databases. In …