期刊
FUTURE MEDICINAL CHEMISTRY
卷 13, 期 6, 页码 575-585出版社
Newlands Press Ltd
DOI: 10.4155/fmc-2020-0262
关键词
3CL protease; artificial intelligence; COVID-19; deep learning; protease inhibitors; SARS-CoV-2
In this study, deep neural network-based generative and predictive models were used to design 33 potential compounds capable of inhibiting the 3CL protease of SARS-CoV-2. The generative model was optimized using transfer learning and reinforcement learning to focus around the chemical space corresponding to the protease inhibitors.
Background: The novel coronavirus SARS-CoV-2 has severely affected the health and economy of several countries. Multiple studies are in progress to design novel therapeutics against the potential target proteins in SARS-CoV-2, including 3CL protease, an essential protein for virus replication. Materials & methods: In this study we employed deep neural network-based generative and predictive models for de novo design of small molecules capable of inhibiting the 3CL protease. The generative model was optimized using transfer learning and reinforcement learning to focus around the chemical space corresponding to the protease inhibitors. Multiple physicochemical property filters and virtual screening score were used for the final screening. Conclusion: We have identified 33 potential compounds as ideal candidates for further synthesis and testing against SARS-CoV-2.
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