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<>In the development of innovative drugs, the discovery of lead compounds is the key to new drug development, and the quality of lead compounds directly determines the success or failure of drug development
2021 Nian 12 Yue , College of Pharmacy, Zhejiang University & Smart Innovation Institute and Clinical Professor Hou Tingjun team, School of Computer Science, Zhejiang University, Professor Wu Jian team, Central South University, Cao Dongsheng team quantum laboratory and Tencent joint authority in the field of medicinal chemistry journal of Medicinal Chemistry Journal published The InteractionGraphNet (IGN), a high-precision scoring function model based on graph representation learning methods
Figure 1.
This model is different from the traditional deep learning-based scoring function, which can directly learn the protein - ligand interaction mode end-to-end from the protein - ligand three-dimensional complex .
The School of Pharmacy of Zhejiang University & Institute of Intelligent Innovative Drugs is the first author of this paper.
Original link: https://pubs.
