1. Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease
- Author
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Manelfi, Candida, Gossen, Jonas, Pedretti, Alessandro, Gervasoni, Silvia, Talarico, Carmine, Albani, Simone, Philipp, Benjamin Joseph, Musiani, Francesco, Vistoli, Giulio, Rossetti, Giulia, Beccari, Andrea Rosario, Manelfi C., Gossen J., Gervasoni S., Talarico C., Albani S., Philipp B.J., Musiani F., Vistoli G., Rossetti G., Beccari A.R., and Pedretti A.
- Subjects
Models, Molecular ,Coronavirus 3C Protease ,Protein Conformation ,Protease Inhibitor ,Drug Evaluation, Preclinical ,Antiviral Agents ,Article ,lcsh:QD241-441 ,antivirals ,docking simulation ,binding space ,lcsh:Organic chemistry ,Humans ,consensus models ,Protease Inhibitors ,Coronavirus 3C Proteases ,Antiviral Agent ,docking simulations ,Binding Sites ,drug repurposing ,SARS-CoV-2 ,Binding Site ,Drug Repositioning ,COVID-19 ,virtual screening ,antiviral ,consensus model ,COVID-19 Drug Treatment ,Molecular Docking Simulation ,Peptide Hydrolase ,Drug Design ,ddc:540 ,isomeric space ,3CL-Pro ,Peptide Hydrolases ,Human - Abstract
Molecules : a journal of synthetic chemistry and natural product chemistry 26(4), 797 (2021). doi:10.3390/molecules26040797 special issue: "Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics / Special Issue Editors: Dr. Marco Tutone, Guest Editor; Prof. Dr. Anna Maria Almerico, Guest Editor", Published by Springer, Berlin ; Heidelberg
- Published
- 2021
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