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 …

Virtual screening is emerging as a productive and cost-effective technology in rational drug
design for the identification of novel lead compounds. An important model for virtual …

SwissSimilarity is a new web tool for rapid ligand-based virtual screening of small to
unprecedented ultralarge libraries of small molecules. Screenable compounds include …

Similarity searching is often used to preselect compounds for docking, thereby decreasing
the size of screening databases. However, integrated structure‐and ligand‐based screening …

Conventional similarity searching of molecules compares single (or multiple) active query
structures to each other in a relative framework, by means of a structural descriptor and a …

Virtual screening (VS) overcomes the limitations of traditional high-throughput screening
(HTS) by applying computer-based methods in drug discovery. VS takes advantage of fast …

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 …

Abstract Machine-learning methods can be used for virtual screening by analysing the
structural characteristics of molecules of known (in) activity, and we here discuss the use of …

Scoring to identify high‐affinity compounds remains a challenge in virtual screening. On one
hand, protein–ligand scoring focuses on weighting favorable and unfavorable interactions …

This paper introduces a new consensus scoring approach for merging the results of different
virtual screening methods based on conditional probabilities. The technique is …