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Supplementary material. Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screening

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posted on 2022-02-27, 17:29 authored by Kang, Cong-min, Zhang, Li-chuan, Hui-Ling Zhao, Jin Liu, Lei He, Ri-lei Yu
Table S1. Docking scores and MM-GBSA scores of the top 20 compounds that bind the two proteins (kcal/mol).

Figure S1. The structure of top20 compounds.

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National Natural Science Foundation of China 21272131

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    Future Medicinal Chemistry

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    Keywords

    Drug designdeep reinforcement learningcovalent dockingmolecular dynamics simulationMproPLproVirologyBiochemistry and Cell Biology not elsewhere classified

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