Results of Computer-Assisted Large-scale Drug Screening for SARS-CoV-2 (Mpro Protein)Mar 05, 2020
· 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
For more information about HUAWEI CLOUD's COVID-19 fighting progress, visit: