New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Information about generated molecule # 41580
Cc1cc(CO)cnc1[S@@](=O)C[C@H](C[S@](=O)c1ccc2ccccc2n1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
Predicted properties
| Property | Value | Comments | Docking score | -9.2 | VINA score, less is better | pIC50 (SARS, M) | 5.6 | bigger is better |
|---|---|---|
| pIC50 (HIV, M) | 9.41 | bigger is better |
| logS (M) | -4.26 | Solubility based on the Transformer Model, bigger is better. |
| Cycle | >4 | The cycle when the molecule was generate, the bigger cycle the more RNN is inventive. |
| Cardiotoxicity, hERG | 0.0441 | Probability of being hERG binder (0-1), less is better. |
| Mutagenicity, AMES | 0.0006 | Probability of being mutagenic (0-1), less is better. |
| Caco-2 permeability | -5.7885 | log(sm/s) |
| HIA, intestinal absorbtion | 99.98 | % |
| LD50, oral (rats) | 2.3 | -log(M) |
| SARS-CoV inhibition | 20.0 | % |
| Molecular weight | 563.7 | g/mole |
This molecule was not found in references databases.
Generator summary
- Total generated 17762
- ZINC (Wait OK) 10
- ENAMINE 3
- ChEMBL 10
- Enamine (S) 310
- Fine 4
Random prospective compound
CC[C@H](O)CN1CCC(CC(CO)[C@H](NC(=O)c2cccc(O)c2C)c2ccccc2)S1(=O)=O
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.