Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

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Learning from the Past: Possible Urgent Prevention and Treatment Options for Severe Acute Respiratory Infections Caused by 2019‐nCoV

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A new coronavirus associated with human respiratory disease in China

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Drug Development and Medicinal Chemistry Efforts toward SARS‐Coronavirus and Covid‐19 Therapeutics

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Lack of Antiviral Activity of Darunavir against SARS-CoV-2

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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur

(2020) Zhenming Jin et al.   NATURE STRUCTURAL & MOLECULAR BIOLOGY

Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

(2020) Wenhao Dai et al.   SCIENCE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Chemistry and Biology of SARS-CoV-2

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Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

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Evolution of Alchemical Free Energy Methods in Drug Discovery

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Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2

(2020) Mohammad M. Ghahremanpour et al.   ACS Medicinal Chemistry Letters

Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

(2020) Alice Douangamath et al.   Nature Communications

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

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LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

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From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection

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Computer-aided discovery of anti-HIV agents

(2016) William L. Jorgensen   BIOORGANIC & MEDICINAL CHEMISTRY

An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

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Dual Therapy Treatment Strategies for the Management of Patients Infected with HIV: A Systematic Review of Current Evidence in ARV-Naive or ARV-Experienced, Virologically Suppressed Patients

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Improved Peptide and Protein Torsional Energetics with the OPLS-AA Force Field

(2015) Michael J. Robertson et al.   Journal of Chemical Theory and Computation

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

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The future of dual therapy for hepatitis C virus

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Efficient Drug Lead Discovery and Optimization

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