New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Information about generated molecule # 43037
O=C(N[C@H](CS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O)O[C@H]1CCOC1
Predicted properties
| Property | Value | Comments | Docking score | -9.1 | VINA score, less is better | pIC50 (SARS, M) | 5.28 | bigger is better |
|---|---|---|
| pIC50 (HIV, M) | 9.84 | bigger is better |
| logS (M) | -3.71 | 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 | 0.0002 | Probability of being hERG binder (0-1), less is better. |
| Mutagenicity, AMES | 0.2486 | Probability of being mutagenic (0-1), less is better. |
| Caco-2 permeability | -5.8288 | log(sm/s) |
| HIA, intestinal absorbtion | 99.9 | % |
| LD50, oral (rats) | 2.5 | -log(M) |
| SARS-CoV inhibition | 22.0 | % |
| Molecular weight | 540.59 | 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
O=C(NCc1nnn[nH]1)OCC1c2ccccc2-c2ccccc21
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.