New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Information about generated molecule # 36253
O=C(N[C@H](C[S@](=O)c1ccc2ccccc2c1)C(=O)N[C@@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCOC1
Predicted properties
| Property | Value | Comments | Docking score | -9.1 | VINA score, less is better | pIC50 (SARS, M) | 5.44 | bigger is better |
|---|---|---|
| pIC50 (HIV, M) | 9.86 | bigger is better |
| logS (M) | -3.97 | 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 | 0.0018 | Probability of being hERG binder (0-1), less is better. |
| Mutagenicity, AMES | 0.2249 | Probability of being mutagenic (0-1), less is better. |
| Caco-2 permeability | -5.8397 | log(sm/s) |
| HIA, intestinal absorbtion | 99.98 | % |
| LD50, oral (rats) | 2.7 | -log(M) |
| SARS-CoV inhibition | 36.0 | % |
| Molecular weight | 508.6 | 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
Cc1ccc(C)c(SC2C(=O)OC(CF)(CCc3ccc(O)cc3)CCC2C(C)(C)C)c1
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.