New COVID-19 protease inhibitors
designed by AI with recurrent neural networks, molecular docking, and QSAR
Description of the method
The desciption is coming soon. Basically, the method was fully described in our article 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.
The source code is available on https://github.com/bigchem/online-chem
Generator summary
- Total generated 17762
- ZINC (Wait OK) 10
- ENAMINE 3
- ChEMBL 10
- Enamine (S) 310
- Fine 4
Random prospective compound
O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)Nc1nc2ccccc2[nH]1)c1ccc2ccncc2n1
COVID-19 protease
The structure has been recently solved, PDB code 6lu7.