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

ChemMedChem. 2024-03;

Sandeep Pal, Zandile Nare, Vincenzo A Rao, Brian O Smith, Ian Morrison, Edward A Fitzgerald, Andrew Scott, Matilda J Bingham, Thomas Pesnot

Products/Services Used	Details	Operation
Molecular Biology Reagents	… for optimal expression in Escherichia coli and synthesized (GenScript). The resulting insert was sub-cloned into NdeI and XhoI cleaved pET28(+)_TEV vector (GenScript) for protein …	Get A Quote

摘要

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 properties. In addition to the excellent in silico/in vitro confirmation rate demonstrated with BRPF1b, binding kinetics were determined, and binding topologies predicted for all hits. BioPALS is a lean, data-rich, and standardized approach to hit identification applicable to a wide range of biological targets.