Protein-small molecule binding site prediction based on a pre-trained protein language model with contrastive learning

Abstract Predicting protein-small molecule binding sites, the initial step in structure-guided drug design, remains challenging for proteins lacking experimentally derived ligand-bound structures. Here, we propose CLAPE-SMB, which integrates a pre-trained protein language model with contrastive lear...

全面介紹

書目詳細資料

Principais autores:	Jue Wang, Yufan Liu, Boxue Tian
格式:	Artigo
語言:	Inglês
出版:	BMC 2024-11-01
叢編:	Journal of Cheminformatics
主題:	Protein-small molecule binding site prediction Protein language model Contrastive learning Intrinsically disordered proteins Drug discovery
在線閱讀:	https://doi.org/10.1186/s13321-024-00920-2
標簽:	添加標簽 沒有標簽, 成為第一個標記此記錄!