Importance of the field: In silico or virtual screening has become a common practice in
contemporary computer-aided drug discovery efforts and currently constitutes a reasonably …

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 …

Poor performance of scoring functions is a well-known bottleneck in structure-based virtual
screening (VS), which is most frequently manifested in the scoring functions' inability to …

In structure-based virtual screening (SBVS), a scoring function is usually applied to rank a
database of docked compounds. Docking programs are often successful in reproducing …

Structure-based virtual screening followed by selection of a top fraction of the rank-ordered
result list suffers from many false positives and false negatives because the general scoring …

Abstract Ligand-based Virtual Screening (VS) methods aim at identifying molecules with a
similar activity profile across phenotypic and macromolecular targets to that of a query …

Virtual screening (VS) is a computational methodology that streamlines the drug discovery
process by reducing costs and required resources through the in silico identification of …

Target-oriented substructure-based virtual screening (sSBVS) of molecules is a promising
approach in drug discovery. Yet, there are doubts whether sSBVS is suitable also for …

Drug development is challenging for the pharmaceutical sector, as it is time-consuming and
cost extensive to complete all the phases necessary to transform a chemical into a new drug …

Shape-based molecular similarity approaches have been established as important and
popular virtual screening techniques. Recent applications have shown successful screening …