Accelerating BRPF1b hit identification with BioPhysical and Active Learning Screening (BioPALS).
ChemMedChem
; 19(6): e202300590, 2024 Mar 15.
Article
em En
| MEDLINE
| ID: mdl-38372199
ABSTRACT
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/inâ
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.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Domínios Proteicos
Idioma:
En
Revista:
ChemMedChem
Ano de publicação:
2024
Tipo de documento:
Article