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...

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Ngā kaituhi matua:	Jue Wang, Yufan Liu, Boxue Tian
Hōputu:	Artigo
Reo:	Inglês
I whakaputaina:	BMC 2024-11-01
Rangatū:	Journal of Cheminformatics
Ngā marau:	Protein-small molecule binding site prediction Protein language model Contrastive learning Intrinsically disordered proteins Drug discovery
Urunga tuihono:	https://doi.org/10.1186/s13321-024-00920-2
Ngā Tūtohu:	Tāpirihia he Tūtohu Kāore He Tūtohu, Me noho koe te mea tuatahi ki te tūtohu i tēnei pūkete!

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

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