A critical barrier to entry into structure-based virtual screening is the lack of a suitable, easy
to access database of purchasable compounds. We have therefore prepared a library of 727 …

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 …

ZINC is a free public resource for ligand discovery. The database contains over twenty
million commercially available molecules in biologically relevant representations that may be …

The identification of protein function based on biological information is an area of intense
research. Here we consider a complementary technique that quantitatively groups and relates …

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 …

Although drugs are intended to be selective, at least some bind to several physiological
targets, explaining side effects and efficacy. Because many drug–target combinations exist, it …

Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid bias,
decoys should resemble ligands physically, so that enrichment is not simply a separation …

Abstract Structure-based docking screens of large compound libraries have become common
in early drug and probe discovery. As computer efficiency has improved and compound …

Identifying and purchasing new small molecules to test in biological assays are enabling for
ligand discovery, but as purchasable chemical space continues to grow into the tens of …

Despite intense interest in expanding chemical space, libraries containing hundreds-of-millions
to billions of diverse molecules have remained inaccessible. Here we investigate …