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

Given the therapeutic and commercial success of small-molecule enzyme inhibitors, as
exemplified by kinase inhibitors in oncology, a major focus of current drug-discovery and …

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

The use of substructural alerts to identify P an-A ssay IN terference compound S (PAINS)
has become a common component of the triage process in biological screening campaigns …

High-throughput biology has contributed a wealth of data on chemicals, including natural
products (NPs). Recently, attention was drawn to certain, predominantly synthetic …

Abstract The 2-aminothiazole (2-AT) core is an active pharmacophore and used in medicinal
chemistry and drug discovery research. A number of drugs with 2-AT core are in the market …

Privileged structures inspire compound library design in medicinal chemistry. We performed
a comprehensive analysis of 1.4 million bioactive compounds, with the aim of assessing the …

High-throughput screening (HTS) is an integral part of early drug discovery. Herein, we
focused on those small molecules in a screening collection that have never shown …

Assay interference caused by small molecules continues to pose a significant challenge for
early drug discovery. A number of rule-based and similarity-based approaches have been …

This article summarizes the evolution of the screening deck at the Novartis Institutes for
BioMedical Research (NIBR). Historically, the screening deck was an assembly of all …