Comput Biol Med 2022 Jun 15;147:105728. Epub 2022 Jun 15.
Shenyang Key Laboratory of Computer Simulating and Information Processing of Bio-macromolecules, Shenyang, 110036, China; Research Center for Computer Simulating and Information Processing of Bio-macromolecules of Liaoning Province, Shenyang, 110036, China; Engineering Laboratory for Molecular Simulation and Designing of Drug Molecules of Liaoning, Shenyang, 110036, China; School of Pharmaceutical Sciences, Liaoning University, Shenyang, 110036, China. Electronic address:
The impact of the ravages of COVID-19 on people's lives is obvious, and the development of novel potential inhibitors against SARS-CoV-2 main protease (Mpro), which has been validated as a potential target for drug design, is urgently needed. This study developed a model named MproI-GEN, which can be used for the de novo design of potential Mpro inhibitors (MproIs) based on deep learning. The model was mainly composed of long-short term memory modules, and the last layer was re-trained with transfer learning. Read More