Artificial intelligence dynamics drug repurposing platform and application on COVID-19
Summary e propose an AI dynamics drug repurposing platform applicate on COVID-19. This platform analyzed a large number of structures of SARS-CoV, MERS, and cross-species coronavirus 3CL protease-ligand complexes to construct uncovering six flexible active site conformations and pharmacophore clusters for SARS-CoV-2 3CL protease screening all FDA drugs and found four inhibitors within three months. Among them, JM206 had even demonstrated ten times better efficacy than Remdesivir in-vitro assay and also show the effect on the in-vivo hamster model to alleviate the symptoms caused by COVID-19.

This AI dynamics drug repurposing platform analyzes hundreds of 3CL protease-ligand complexes and discovers uncovering six flexible active site conformations. We derived the pharmacophore clusters based on the physical and chemical properties of the compound-protein interactions and the similarity of the ligand moiety structures and then group the similar protein-compound interactions, which is the so-called technique of clustering. This methodology identified several inhibitors and even one more efficacious than Remdesivir. The platform becomes an important cornerstone in the future.

The application of AI dynamics drug repurposing platform not only for an urgent global pandemic such as COVID-19, but also for important diseases such as cancers. This in-housed core technology can more closely explore the dynamics state of proteins structures and find potential old drugs/inhibitors. The platform has the great potential to aid the developments of relevant pharmaceutical companies, scientific research institutions, or the biotechnology industry to greatly reduce the time and cost of drug discovery.
Technical Film
Keyword Drug repurposing SARS-CoV-2 COVID-19 Interdisciplinary integration Artificial intelligence
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