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Covalent inhibitors (TCIs) have strong binding affinity to the target and have a long retention time at the binding site, which is expected to solve the problems of selectivity and untargetability of some targets.
In July 2022, the team of Professor Hou Tingjun/Pan Peichen of the School of Pharmacy, Zhejiang University published a research paper titled "Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network" online in the Research magazine, proposing a new A graph representation-based deep learning method DeepCoSI is used for the prediction of covalent drug binding sites
Figure 1 DeepCoSI model structure framework
The model consists of two modules that characterize the binding 'pocket' structural properties and the 'intrinsic reactivity' of cysteines by combining physicochemical and geometrical features, which in turn covalently target cysteines sex prediction
Figure 2 The performance of DeepCoSI on the external test set
The School of Pharmacy of Zhejiang University is the first signed unit of the paper.
Original link:
https://spj.
