When Virtual Screening Yields Inactive Drugs: Dealing with False Theoretical Friends

Non-covalent SARS-CoV-2 Mpro inhibitors developed from in silico screen hits

(2022) Giacomo G. Rossetti et al.   Scientific Reports

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

(2021) Christoph Gorgulla et al.   iScience

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

(2021) Sebastian Günther et al.   SCIENCE

Multiscale Simulations of SARS-CoV-2 3CL Protease Inhibition with Aldehyde Derivatives. Role of Protein and Inhibitor Conformational Changes in the Reaction Mechanism

(2021) Carlos A. Ramos-Guzmán et al.   ACS Catalysis

Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

(2021) Dina El Ahdab et al.   Journal of Physical Chemistry Letters

A tale of two antiviral targets — and the COVID-19 drugs that bind them

(2021) Megan Cully   NATURE REVIEWS DRUG DISCOVERY

Effect of early treatment with fluvoxamine on risk of emergency care and hospitalisation among patients with COVID-19: the TOGETHER randomised, platform clinical trial

(2021) Gilmar Reis et al.   Lancet Global Health

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

(2020) Manli Wang et al.   CELL RESEARCH

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

(2020) Anh-Tien Ton et al.   Molecular Informatics

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

(2020) Zhenming Jin et al.   NATURE

SARS-CoV-2 vaccines in development

(2020) Florian Krammer   NATURE

Unraveling the SARS-CoV-2 Main Protease Mechanism Using Multiscale Methods

(2020) Carlos A. Ramos-Guzmán et al.   ACS Catalysis

Repurposed Antiviral Drugs for Covid-19 — Interim WHO Solidarity Trial Results

(2020)   NEW ENGLAND JOURNAL OF MEDICINE

Development of vaccines and antivirals for combating viral pandemics

(2020) Norbert Pardi et al.   Nature Biomedical Engineering

Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies

(2018) Chuancai Sun et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration

(2017) Nafisa M. Hassan et al.   Scientific Reports

Fast, accurate, and reliable molecular docking with QuickVina 2

(2015) Amr Alhossary et al.   BIOINFORMATICS

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

Toward the Computational Design of Artificial Metalloenzymes: From Protein–Ligand Docking to Multiscale Approaches

(2015) Victor Muñoz Robles et al.   ACS Catalysis

Assessing the performance of MM/PBSA and MM/GBSA methods. 5. Improved docking performance using high solute dielectric constant MM/GBSA and MM/PBSA rescoring

(2014) Huiyong Sun et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

MDpocket: open-source cavity detection and characterization on molecular dynamics trajectories

(2011) Peter Schmidtke et al.   BIOINFORMATICS

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling