Pan-Assay Interference Compounds (PAINS) are very familiar to medicinal chemists who
have spent time fruitlessly trying to optimize these nonprogressible compounds. Electronic …

Natural products and their molecular frameworks have a long tradition as valuable starting
points for medicinal chemistry and drug discovery. Recently, there has been a revitalization …

Activity and property prediction models are the central workhorses in drug discovery and
materials sciences, but currently, they have to be trained or fine-tuned for new tasks. Without …

Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

Drug repurposing is promoted as a cost-and time-effective mechanism for providing new
medicines. Often, however, there is insufficient consideration by academic researchers of …

We have previously reported on classes of compounds that can interfere with bioassays via
a number of different mechanisms and termed such compounds Pan Assay INterference …

Abstract Anthraquinones (9, 10‐dioxoanthracenes) constitute an important class of natural
and synthetic compounds with a wide range of applications. Besides their utilization as …

Colloidal aggregation of organic molecules is the dominant mechanism for artifactual
inhibition of proteins, and controls against it are widely deployed. Notwithstanding an …

Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …

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