Virtual screening has played a significant role in the discovery of small molecule inhibitors of
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Virtual screening (VS) in the context of drug discovery is the use of computational methods
to discover novel ligands with a desired biological activity from within a larger collection of …

Abstract Structure‐and ligand‐based virtual‐screening methods (docking, 2D‐and 3D‐
similarity searching) were analysed for their effectiveness in virtual screening against four …

One of the main goals in drug discovery is to identify new chemical entities that have a high
likelihood of binding to the target protein to elicit the desired biological response. To this …

Drug discovery faces daunting challenges in the current economic situation, which is further
exacerbated by resistance against a large group of available drugs. Development of a new …

Virtual screening is a knowledge driven approach. Therefore, synergies between different
virtual screening methods using information about the drug target as well as about known …

Virtual screening (VS) methods are applied in both academia and drug discovery, and can
be divided into ligand-and target structure-based approaches. The VS field is still evolving …

The discovery of bioactive molecules is an expensive and time-consuming process and new
strategies are continuously searched for in order to optimize this process. Virtual Screening …

Four different ligand-based virtual screening scenarios are studied:(1) prioritizing
compounds for subsequent high-throughput screening (HTS);(2) selecting a predefined …