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 …

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 …

In structure-based screens for new ligands, a molecular docking algorithm must rapidly score
many molecules in multiple configurations, accounting for both the ligand’s interactions …

Molecular docking is the most practical approach to leverage protein structure for ligand
discovery, but the technique retains important liabilities that make it challenging to deploy on a …

G-protein–coupled receptors (GPCRs) are key signaling molecules and are intensely studied.
Whereas GPCRs recognizing small-molecules have been successfully targeted for drug …

Experimental observations suggest that electronic characteristics play a role in the rates of
substrate oxidation for cytochrome P450 enzymes. For example, the tendency for oxidation of …

We investigate the mechanism of NH 3 adsorption and initial decomposition on the (2×1)
reconstructed Si(100) surface using B3LYP density functional theory. The Si(100)-(2×1) surface …

Whereas 400 million distinct compounds are now purchasable within the span of a few
weeks, the biological activities of most are unknown. To facilitate access to new chemistry for …

Ultimately, our bodies are biochemical factories of diabolical complexity. As scaffolds,
reactors, engines, and signals, proteins are our essential building-blocks. Drugs, with their …

… Cynthia Mysinger … And last but by no means least, I would like to thank my husband,
Michael Mysinger, for his support, his love, and his confidence in me. …