Accelerating BRPF1b hit identification with BioPhysical and Active Learning Screening (BioPALS)

We report the development of BioPhysical and Active Learning Screening (BioPALS); a rapid and versatile hit identification protocol combining AI-powered virtual screening with a GCI-driven biophysical confirmation workflow. Its application to the BRPF1b bromodomain afforded a range of novel micromolar binders with favorable ADMET parameters. In addition to the excellent in silico/in vitro confirmation rate demonstrated with BRPF1b, binding kinetics are determined, and binding topologies predicted for all hits. BioPALS is a lean, data-rich, and standardized approach to hit identification applicable to wide range of biological targets.PMID:38372199 | DOI:10.1002/cmdc.202300590

Source: ChemMedChem - February 19, 2024 Category: Chemistry Authors: Sandeep Pal Zandile Nare Vincenzo A Rao Brian O Smith Ian Morrison Edward A Fitzgerald Andrew Scott Matilda Jane Bingham Thomas Pesnot Source Type: research