Technical Name AI動態老藥新用平台及COVID-19應用
Project Operator National Chiao Tung University
Project Host 楊進木
We propose an AI dynamics drug repurposing platform applicate on COVID-19. This platform analyzed a large number of structures of SARS-CoV, MERS,cross-species coronavirus 3CL protease-ligand complexes to construct uncovering six flexible active site conformationspharmacophore clusters for SARS-CoV-2 3CL protease screening all FDA drugsfound four inhibitors within three months. Among them, JM206 had even demonstrated ten times better efficacy than Remdesivir in-vitro assayalso show the effect on the in-vivo hamster model to alleviate the symptoms caused by COVID-19.
Scientific Breakthrough
This AI dynamics drug repurposing platform analyzes hundreds of 3CL protease-ligand complexesdiscovers uncovering six flexible active site conformations. We derived the pharmacophore clusters based on the physicalchemical properties of the compound-protein interactionsthe similarity of the ligand moiety structuresthen group the similar protein-compound interactions, which is the so-called technique of clustering. This methodology identified several inhibitorseven one more efficacious than Remdesivir. The platform becomes an important cornerstone in the future.
Industrial Applicability
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 structuresfind potential old drugs/inhibitors. The platform has the great potential to aid the developments of relevant pharmaceutical companies, scientific research institutions,the biotechnology industry to greatly reduce the timecost of drug discovery.
Matching Needs
Keyword drug repurposing Big data COVID-19 SARS-CoV-2 AI dynamics drug repurposing platform 3CL protease protease pharmacophore clusters Precision Health Precision medicine
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