Background Ligand-based virtual screening experiments are an important task in the early
drug discovery stage. An ambitious aim in each experiment is to disclose active structures …

Finding new isofunctional chemotypes with the aim of identifying new lead candidates
remains a challenging task in medicinal chemistry. Different virtual screening techniques …

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

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. This review focuses on the evaluation of ligand-based virtual …

Virtual screening methods are commonly used nowadays in drug discovery processes.
However, to ensure their reliability, they have to be carefully evaluated. The evaluation of …

The success of ligand-based virtual-screening calculations is influenced highly by the nature
of target-specific structure–activity relationships. This might pose severe constraints on the …

In the current work, we measure the performance of seven ligand-based virtual screening
tools-five similarity search methods and two pharmacophore elucidators-against the MUV …

Background It is known that any individual similarity measure will not always give the best
recall of active molecule structure for all types of activity classes. Recently, the effectiveness …

Similarity searching using a single bioactive reference structure is a well-established
technique for accessing chemical structure databases. This paper describes two extensions …

Recently, the use of the Bayesian network as an alternative to existing tools for similarity-
based virtual screening has received noticeable attention from researchers in the …