Many scientists are unaware that PAINS substructures are classified by hit frequency; this has led to a tendency to irresponsibly use PAINS filters during compound triage by filtering out potential le
The quest for novel therapeutics targeting G protein-coupled receptors (GPCRs), essential in numerous physiological processes, is crucial in drug discovery. Despite the abundance of GPCR-targeting dru
Here we describe the development of novel methods for compound evaluation and prioritization based on the structure–activity relationship matrix (SARM) framework. The SARM data structure allows automa
