Supplementary-Material.docx (116.6 kB)

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

dataset

posted on 27.02.2022, 17:29 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.

Funding

National Natural Science Foundation of China 21272131

History

Usage metrics

Read the peer-reviewed publication

Resource title* Design of SARS-CoV-2 Mpro, PLpro dual-target inhibitors based on deep reinforcement learning and virtual screening

Future Medicinal Chemistry

Categories

Keywords

Drug design deep reinforcement learning covalent docking molecular dynamics simulation Mpro PLpro Virology Biochemistry and Cell Biology not elsewhere classified

Licence

Exports