New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
The project aims at finding new effecive inhibitors for COVID-19 protease
The generator is based on our previous work on MDMX inhibitors, published in Journal of Coputer-Aided Molecular Design: Zhonghua Xia, Pavel Karpov, Grzegorz Popowicz and Igor V. Tetko. Focused Library Generator: case of Mdmx inhibitors. Description of the method available here
The data on the site is refreshing in real-time. When the AI generates a new perspective structure, the system looks the compound in databases of available-on-demand chemicals and adds it to the respective list (Statistics panel on the right) if records were found. Currently, the following databases are supported: ZINC,Enamine Real Database, and ChEMBL. Due to the dynamic nature of the overall system, the resulting Top list may be changed because of finding more promising structures. The system can be easily adapted to other targets, thus, supporting drug-development projects.
| id | SMILES | Docking | pIC50 (SARS) | pIC50 (HIV) | logS |
|---|---|---|---|---|---|
| 11709 | CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | -7.3 | 5.11 | 9.24 | -4.5 |
| 28517 | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C | -7.9 | 5.03 | 8.93 | -4.48 |
| 25205 | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C | -8.1 | 5.01 | 8.88 | -4.59 |
| 22004 | CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O | -6.5 | 5.06 | 8.59 | -4.53 |
| 14836 | Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2ncsc2c1 | -7.8 | 5.36 | 7.82 | -4.37 |
| 1291 | CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O | -6.6 | 5.11 | 8.5 | -4.84 |
| 41986 | Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1 | -7.6 | 5.39 | 7.56 | -4.39 |
| 45753 | O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12 | -7.9 | 6.03 | 6.89 | -4.14 |
| 7835 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1Cc2ccccc21 | -7.2 | 5.43 | 7.44 | -4.7 |
| 33848 | C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O | -6.4 | 5.1 | 7.8 | -4.46 |
Generator summary
- Total generated 17762
- ZINC (Wait OK) 10
- ENAMINE 3
- ChEMBL 10
- Enamine (S) 310
- Fine 4
Random prospective compound
CC(CCc1ccc(F)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.