Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

The recently emerged 2019 Novel Coronavirus (SARS‐CoV‐2) and associated COVID‐19 disease cause serious or even fatal respiratory tract infection and yet no approved therapeutics or effective treatment is currently available to effectively combat the outbreak. This urgent situation is pressing the wo...

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Bibliographic Details
Published in:	Molecular Informatics 2020-08, Vol.39 (8), p.e2000028-n/a
Main Authors:	Ton, Anh‐Tien, Gentile, Francesco, Hsing, Michael, Ban, Fuqiang, Cherkasov, Artem
Format:	Article
Language:	English
Subjects:	Antiviral Agents - chemistry Antiviral Agents - metabolism Area Under Curve Betacoronavirus - isolation & purification Betacoronavirus - metabolism Binding Sites Coronavirus Infections - pathology Coronavirus Infections - virology Coronaviruses COVID-19 deep learning Docking Drug development Drug Discovery Humans Hydrogen Bonding Ligands Machine learning Molecular Docking Simulation Pandemics Pneumonia, Viral - pathology Pneumonia, Viral - virology Protease protease inhibitors Protease Inhibitors - chemistry Protease Inhibitors - metabolism Proteinase Respiratory tract Respiratory tract diseases ROC Curve SARS-CoV-2 Severe acute respiratory syndrome Severe acute respiratory syndrome coronavirus 2 Small Molecule Libraries - chemistry Small Molecule Libraries - metabolism Vaccines Viral diseases Viral Nonstructural Proteins - antagonists & inhibitors Viral Nonstructural Proteins - metabolism virtual screening
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