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

Background In ligand-based virtual screening experiments, a known active ligand is used in
similarity searches to find putative active compounds for the same protein target. When there …

Motivation: Virtual screening of molecular compound libraries is a potentially powerful and
inexpensive method for the discovery of novel lead compounds for drug development. The …

Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …

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 …

Virtual screening is widely applied in drug discovery, and significant effort has been put into
improving current methods. In this study, we have evaluated the performance of compound …

In silico High Throughput Screening of large compound databases has become increasingly
popular technology of finding valuable drug candidates, by applying a wide range of …

Background Data fusion methods are widely used in virtual screening, and make the implicit
assumption that the more often a molecule is retrieved in multiple similarity searches, the …

Similarity searching, a technique used for ligand-based virtual screening in drug discovery,
exploits the structural information of known active compounds to find new ones with the …

Benchmark calculations are essential for the evaluation of virtual screening (VS) methods.
Typically, classes of known active compounds taken from the medicinal chemistry literature …