Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small-Molecule Inhibitors
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Title
Ensemble Docking Coupled to Linear Interaction Energy Calculations for Identification of Coronavirus Main Protease (3CLpro) Non-Covalent Small-Molecule Inhibitors
Authors
Keywords
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Journal
MOLECULES
Volume 25, Issue 24, Pages 5808
Publisher
MDPI AG
Online
2020-12-11
DOI
10.3390/molecules25245808
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Note: Only part of the references are listed.- A novel coronavirus outbreak of global health concern
- (2020) Chen Wang et al. LANCET
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- Covalent inhibitors in drug discovery: from accidental discoveries to avoided liabilities and designed therapies
- (2015) Renato A. Bauer DRUG DISCOVERY TODAY
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- PLIP: fully automated protein–ligand interaction profiler
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- Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
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- KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries
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- Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
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- (2010) Chi-Pang Chuck et al. PLoS One
- Design, synthesis and antiviral efficacy of a series of potent chloropyridyl ester-derived SARS-CoV 3CLpro inhibitors
- (2008) Arun K. Ghosh et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- Mechanism for Controlling the Dimer-Monomer Switch and Coupling Dimerization to Catalysis of the Severe Acute Respiratory Syndrome Coronavirus 3C-Like Protease
- (2008) J. Shi et al. JOURNAL OF VIROLOGY
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