Potentially highly potent drugs for 2019-nCoV
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Abstract
The World Health Organization (WHO) has declared the 2019 novel coronavirus (2019-nCoV) infection outbreak a global health emergency. Currently, there is no effective anti-2019-nCoV medication. The sequence identity of the 3CL proteases of 2019-nCoV and SARS is 96%, which provides a sound foundation for structural-based drug repositioning (SBDR). Based on a SARS 3CL protease X-ray crystal structure, we construct a 3D homology structure of 2019-nCoV 3CL protease. Based on this structure and existing experimental datasets for SARS 3CL protease inhibitors, we develop an SBDR model based on machine learning and mathematics to screen 1465 drugs in the DrugBank that have been approved by the U.S. Food and Drug Administration (FDA). We found that many FDA approved drugs are potentially highly potent to 2019-nCoV.
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SciScore for 10.1101/2020.02.05.936013: (What is this?)
Please note, not all rigor criteria are appropriate for all manuscripts.
Table 1: Rigor
NIH rigor criteria are not applicable to paper type.Table 2: Resources
Software and Algorithms Sentences Resources 4.2 SARS-CoV protease inhibitor dataset ChEMBL [ 14] , an open database that brings chemical , bioactivity , and genomic data together to translate genomic information into effective new drugs , is employed to construct our 2019-nCoV training set. ChEMBLsuggested: (ChEMBL, SCR_014042)A total of 1553 FDA-approved drugs are contained in the DrugBank . DrugBanksuggested: (DrugBank, SCR_002700)For one SMILES string , around 1000 3D structures can be generated by a common … SciScore for 10.1101/2020.02.05.936013: (What is this?)
Please note, not all rigor criteria are appropriate for all manuscripts.
Table 1: Rigor
NIH rigor criteria are not applicable to paper type.Table 2: Resources
Software and Algorithms Sentences Resources 4.2 SARS-CoV protease inhibitor dataset ChEMBL [ 14] , an open database that brings chemical , bioactivity , and genomic data together to translate genomic information into effective new drugs , is employed to construct our 2019-nCoV training set. ChEMBLsuggested: (ChEMBL, SCR_014042)A total of 1553 FDA-approved drugs are contained in the DrugBank . DrugBanksuggested: (DrugBank, SCR_002700)For one SMILES string , around 1000 3D structures can be generated by a common docking software tool , i.e. , GLIDE [ 27] . GLIDEsuggested: (Glide, SCR_000187)Results from OddPub: We did not detect open data. We also did not detect open code. Researchers are encouraged to share open data when possible (see Nature blog).
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