Phenotypic drug discovery (PDD) approaches do not rely on knowledge of the identity of a
specific drug target or a hypothesis about its role in disease, in contrast to the target-based …

Expansive compound collections made up of structurally heterogeneous chemicals, the
activities of which are largely undefined, present challenging problems for high-throughput …

G protein–coupled receptors (GPCRs) are essential mediators of cellular signaling and are
important targets of drug action. Of the approximately 350 nonolfactory human GPCRs, more …

This report describes a number of substructural features which can help to identify
compounds that appear as frequent hitters (promiscuous compounds) in many biochemical …

Significant resources in early drug discovery are spent unknowingly pursuing artifacts and
promiscuous bioactive compounds, while understanding the chemical basis for these …

Small-molecule compounds approved for use as drugs may be “repurposed” for new
indications and studied to determine the mechanisms of their beneficial and adverse effects …

Understanding luciferase enzymology and the structure of compounds that modulate
luciferase activity can be used to improve the design of luminescence-based assays. This …

Refined nearest neighbor analysis was recently introduced for the analysis of virtual
screening benchmark data sets. It constitutes a technique from the field of spatial statistics …

This review describes the key steps and methods which are used to develop enzyme assays
suitable for high-throughput screening (HTS) applications. The goals of HTS enzyme assays …

The US Tox21 collaborative program represents a paradigm shift in toxicity testing of
chemical compounds from traditional in vivo tests to less expensive and higher throughput in …