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-Structure paper
Title | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches. |
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Journal, issue, pages | Rsc Med Chem, Vol. 15, Page 2146-2159, Year 2024 |
Publish date | Nov 1, 2023 (structure data deposition date) |
![]() | Hazemann, J. / Kimmerlin, T. / Lange, R. / Sweeney, A.M. / Bourquin, G. / Ritz, D. / Czodrowski, P. |
![]() | ![]() ![]() |
Methods | X-ray diffraction |
Resolution | 1.3 - 1.587 Å |
Structure data | ![]() PDB-8r11: ![]() PDB-8r12: ![]() PDB-8r14: ![]() PDB-8r16: |
Chemicals | ![]()
ChemComp-XI0: ![]() ChemComp-GOL: ![]() ChemComp-BR: ![]() ChemComp-CL: ![]() ChemComp-EDO: ![]() ChemComp-NA: ![]() ChemComp-HOH: ![]()
ChemComp-XH9: ![]() ChemComp-DMS: ![]()
ChemComp-XHW: ![]() ChemComp-PGE: ![]()
ChemComp-XJ9: |
Source |
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![]() | HYDROLASE / Fragment / inhibitor / protease |