Blogs > Results of Computer-Assisted Large-scale Drug Screening for SARS-CoV-2 (Mpro Protein)

Results of Computer-Assisted Large-scale Drug Screening for SARS-CoV-2 (Mpro Protein)

EIHealth Mar 05, 2020

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HUAWEI CLOUD has formed a joint research team with several medical colleges and research institutes, including the School of Basic Medicine and the Sixth Clinical School of Tongji Medical College of Huazhong University of Science & Technology, the First Affiliated Hospital of Xi'an Jiaotong University, and the Beijing Institute of Genomics of Chinese Academy of Sciences. The team conducted ultra-large-scale computer-assisted screening of 8,506 drugs that had already been launched or were undergoing clinical trials for multiple target proteins of SARS-CoV-2 and obtained the results of the first phase within a week.

Methods

· We have built three large-scale drug screening libraries. The first library uses DrugBank, which contains 8,506 small molecular drugs. The second uses the 2.24 million lead-like small molecular compounds in the ZINC database. The third uses the 160 million small molecular drugs of UniChem.

· The structure of the SARS-CoV-2 NSP16 protein we used was derived from protein homology modeling and molecular dynamics simulation.

· With the help of the HUAWEI CLOUD AI Ascend cluster service and the EIHealth drug R&D platform, we completed large-scale virtual screening of the NSP16 target protein in the DrugBank screening library within 20 minutes. The following shows the result.

· The screening results of other target proteins will be released later.

Screening Results of NSP16 Target Protein Drugs

Top 10 Drugs Found Through DrugBank-Based Drug Screening

Top 10 Drugs Found Through ZINC-Based Drug Screening

Top 10 Drugs Found Through UniChem-Based Drug Screening

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https://www.huaweicloud.com/intl/en-us/product/eihealth.html