Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro

Hyperproduction of 3-hydroxypropionate by Halomonas bluephagenesis

(2021) Xiao-Ran Jiang et al.   Nature Communications

Computational design and modeling of nanobodies toward SARS‐CoV‐2 receptorbinding domain

(2021) Jingyi Yang et al.   Chemical Biology & Drug Design

Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening

(2021) Giorgio Amendola et al.   Journal of Chemical Information and Modeling

A novel coronavirus outbreak of global health concern

(2020) Chen Wang et al.   LANCET

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

A pneumonia outbreak associated with a new coronavirus of probable bat origin

(2020) Peng Zhou et al.   NATURE

Structural and Evolutionary Analysis Indicate That the SARS-CoV-2 Mpro Is a Challenging Target for Small-Molecule Inhibitor Design

(2020) Maria Bzówka et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease

(2020) Tien Huynh et al.   Journal of Physical Chemistry Letters

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

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

(2020) Chunlong Ma et al.   CELL RESEARCH

Discovering small-molecule therapeutics against SARS-CoV-2

(2020) Vaibhav Tiwari et al.   DRUG DISCOVERY TODAY

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

(2020) Son Tung Ngo et al.   Journal of Chemical Information and Modeling

SARS-CoV-2 Main Protease: A Molecular Dynamics Study

(2020) Dimas Suárez et al.   Journal of Chemical Information and Modeling

Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease

(2020) Anuj Gahlawat et al.   Journal of Chemical Information and Modeling

MCCS: a novel recognition pattern-based method for fast track discovery of anti-SARS-CoV-2 drugs

(2020) Zhiwei Feng et al.   BRIEFINGS IN BIOINFORMATICS

Databases for the targeted COVID‐19 therapeutics

(2020) Yunxia Wang et al.   BRITISH JOURNAL OF PHARMACOLOGY

Virtual screening of approved drugs as potential SARS-CoV-2 main protease inhibitors

(2020) Alicia Jiménez-Alberto et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method

(2020) Milan Sencanski et al.   MOLECULES

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

(2020) Zhe Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Drug binding dynamics of the dimeric SARS-CoV-2 main protease, determined by molecular dynamics simulation

(2020) Teruhisa S. Komatsu et al.   Scientific Reports

Elucidating the Tight-binding Mechanism of Two Oral Anticoagulants to Factor Xa by Using Induced-fit Docking and Molecular Dynamics Simulation

(2019) Qingqing Du et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

(2019) Ercheng Wang et al.   CHEMICAL REVIEWS

Accelerated structure-based design of chemically diverse allosteric modulators of a muscarinic G protein-coupled receptor

(2016) Yinglong Miao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

From SARS to MERS: crystallographic studies on coronaviral proteases enable antiviral drug design

(2014) Rolf Hilgenfeld   FEBS Journal

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structure-Based Design, Synthesis, and Evaluation of Peptide-Mimetic SARS 3CL Protease Inhibitors

(2011) Kenichi Akaji et al.   JOURNAL OF MEDICINAL CHEMISTRY

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Discovery of Human Macrophage Migration Inhibitory Factor (MIF)-CD74 Antagonists via Virtual Screening

(2008) Zoe Cournia et al.   JOURNAL OF MEDICINAL CHEMISTRY