Protein–ligand binding affinity prediction with edge awareness and supervised attention

Protein–ligand binding affinity prediction with edge awareness and supervised attention

Summary: Accurate prediction of protein–ligand binding affinity is crucial in structure-based drug design but remains some challenges even with recent advances in deep learning: (1) Existing methods neglect the edge information in protein and ligand structure data; (2) current attention mechanisms s...

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Bibliographic Details
Main Authors: Yuliang Gu, Xiangzhou Zhang, Anqi Xu, Weiqi Chen, Kang Liu, Lijuan Wu, Shenglong Mo, Yong Hu, Mei Liu, Qichao Luo
Format: Article
Language:English
Published: Elsevier 2023-01-01
Series:iScience
Subjects:
Classification of proteins
Molecular interaction
Biocomputational method
Online Access:http://www.sciencedirect.com/science/article/pii/S2589004222021654

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http://www.sciencedirect.com/science/article/pii/S2589004222021654

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