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

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. 6ul7 structure
Developed in group of Cheminformatics in the Institute of Structural Biology at Helmholtz-Zentrum Muenchen, Tetko group
With support of BIGCHEM GmBH (bigchem.de) and RULIS Ltd. (rulis.ru).