Sequence-based drug-target binding site pre-training enables cryptic pocket detection and improves binding affinity and kinetics prediction

Abstract Accurately characterizing protein-ligand binding, such as binding site, affinity and kinetics, is critical for accelerating drug discovery. However, many existing computational methods face key limitations, including insufficient integration of comprehensive databases, inadequate representa...

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Autors principals:	Shuo Zhang, Li Xie, Daniel Tiourine, Lei Xie
Format:	Artigo
Idioma:	Inglês
Publicat:	BMC 2026-05-01
Col·lecció:	Journal of Cheminformatics
Matèries:	Deep learning Machine learning Transfer learning Drug-target interaction Binding site Binding affinity
Accés en línia:	https://doi.org/10.1186/s13321-026-01227-0
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