Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

Accurate in silico prediction of protein–ligand binding affinities has been a primary objective
of structure-based drug design for decades due to the putative value it would bring to the …

Many questions about the biological activity and availability of small molecules remain
inaccessible to investigators who could most benefit from their answers. To narrow the gap …

Morphine is an alkaloid from the opium poppy used to treat pain. The potentially lethal side
effects of morphine and related opioids—which include fatal respiratory depression—are …

Structure-based virtual screening (VS) is a widely used approach that employs the
knowledge of the three-dimensional structure of the target of interest in the design of new …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

A key metric to assess molecular docking remains ligand enrichment against challenging
decoys. Whereas the directory of useful decoys (DUD) has been widely used, clear areas for …

Most life science processes involve, at the atomic scale, recognition between two molecules.
The prediction of such interactions at the molecular level, by so-called docking software, is a …

Abstract Reactome (http://www. reactome. org) is a collaboration among groups at the
Ontario Institute for Cancer Research, Cold Spring Harbor Laboratory, New York University …

Abstract Pharmit (http://pharmit. csb. pitt. edu) provides an online, interactive environment for
the virtual screening of large compound databases using pharmacophores, molecular …