New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Information about generated molecule # 40230
O=C(N[C@@H](CS(=O)(=O)c1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1
Predicted properties
| Property | Value | Comments | Docking score | -8.3 | VINA score, less is better | pIC50 (SARS, M) | 5.07 | bigger is better |
|---|---|---|
| pIC50 (HIV, M) | 9.69 | bigger is better |
| logS (M) | -3.3 | 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 | 0.0 | Probability of being hERG binder (0-1), less is better. |
| Mutagenicity, AMES | 0.2861 | Probability of being mutagenic (0-1), less is better. |
| Caco-2 permeability | -6.0147 | log(sm/s) |
| HIA, intestinal absorbtion | 99.76 | % |
| LD50, oral (rats) | 2.5 | -log(M) |
| SARS-CoV inhibition | 11.0 | % |
| Molecular weight | 490.53 | 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
C#CCC(NC(=O)OC(C)(C)C)C(=O)N[C@@H]1c2ccccc2C[C@H]1O
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.