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Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling

Duanhua Cao, Geng Chen, Jiaxin Jiang, Jie Yu, Runze Zhang, Mingan Chen, Wei Zhang, Lifan Chen, Feisheng Zhong, Yingying Zhang, Chenghao Lu, Xutong Li, Xiaomin Luo, Sulin Zhang, Mingyue Zheng

2024Nature Machine Intelligence51 citationsDOI

Topics & Concepts

Computer scienceComputational Drug Discovery MethodsProtein Structure and DynamicsBioinformatics and Genomic Networks
Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling | Litcius