Efficient prediction of relative ligand binding affinity in drug discovery

被引：0
|
作者：
Yu, Jie [1 ]
Zheng, Mingyue [1 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai, Peoples R China
来源：
NATURE COMPUTATIONAL SCIENCE | 2023年 / 3卷 / 10期
关键词：
D O I：
10.1038/s43588-023-00531-1
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
A pairwise binding comparison network (PBCNet) has been established for predicting the relative binding affinity among congeneric ligands, using a physics-informed graph attention mechanism with a pair of protein pocket-ligand complexes as input. PBCNet shows practical value in guiding structure-based drug lead optimization with speed, precision, and ease-of-use.
引用
收藏
页码：829 / 830
页数：2
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