Pre‐Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

Pre‐Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding

Abstract The latest biological findings observe that the motionless “lock‐and‐key” theory is not generally applicable and that changes in atomic sites and binding pose can provide important information for understanding drug binding. However, the computational expenditure limits the growth of protei...

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Bibliographic Details
Main Authors: Fang Wu, Shuting Jin, Yinghui Jiang, Xurui Jin, Bowen Tang, Zhangming Niu, Xiangrong Liu, Qiang Zhang, Xiangxiang Zeng, Stan Z. Li
Format: Article
Language:English
Published: Wiley 2022-11-01
Series:Advanced Science
Subjects:
deep learning
drug binding
molecular dynamics
pre‐training method
Online Access:https://doi.org/10.1002/advs.202203796

Internet

https://doi.org/10.1002/advs.202203796

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