Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen

In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease

(2022) Muya Xiong et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Atomistic-Level Description of the Covalent Inhibition of SARS-CoV-2 Papain-like Protease

(2022) Cécilia Hognon et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Discovery of S-217622, a Noncovalent Oral SARS-CoV-2 3CL Protease Inhibitor Clinical Candidate for Treating COVID-19

(2022) Yuto Unoh et al.   JOURNAL OF MEDICINAL CHEMISTRY

An orally available Mpro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron

(2022) Bao-Xue Quan et al.   Nature Microbiology

Scutellaria baicalensis extract and baicalein inhibit replication of SARS-CoV-2 and its 3C-like protease in vitro

(2021) Hongbo Liu et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

SARS-CoV-2 Mpro inhibitors with antiviral activity in a transgenic mouse model

(2021) Jingxin Qiao et al.   SCIENCE

A transferable deep learning approach to fast screen potential antiviral drugs against SARS-CoV-2

(2021) Shiwei Wang et al.   BRIEFINGS IN BIOINFORMATICS

A novel framework integrating AI model and enzymological experiments promotes identification of SARS-CoV-2 3CL protease inhibitors and activity-based probe

(2021) Fan Hu et al.   BRIEFINGS IN BIOINFORMATICS

3CL Protease Inhibitors with an Electrophilic Arylketone Moiety as Anti-SARS-CoV-2 Agents

(2021) Sho Konno et al.   JOURNAL OF MEDICINAL CHEMISTRY

SARS-CoV-2 variants, spike mutations and immune escape

(2021) William T. Harvey et al.   NATURE REVIEWS MICROBIOLOGY

Masitinib is a broad coronavirus 3CL inhibitor that blocks replication of SARS-CoV-2

(2021) Nir Drayman et al.   SCIENCE

Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease

(2021) Haixia Su et al.   Nature Communications

Potent Anti-SARS-CoV-2 Activity by the Natural Product Gallinamide A and Analogues via Inhibition of Cathepsin L

(2021) Anneliese S. Ashhurst et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity

(2021) Chunlong Ma et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Haste makes waste: A critical review of docking‐based virtual screening in drug repurposing for SARS‐CoV‐2 main protease (M‐pro) inhibition

(2021) Guillem Macip et al.   MEDICINAL RESEARCH REVIEWS

An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19

(2021) Dafydd R. Owen et al.   SCIENCE

A new coronavirus associated with human respiratory disease in China

(2020) Fan Wu et al.   NATURE

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

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

(2020) Zhenming Jin et al.   NATURE

Remdesivir for the Treatment of Covid-19 — Preliminary Report

(2020) John H. Beigel et al.   NEW ENGLAND JOURNAL OF MEDICINE

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

(2020) Wenhao Dai et al.   SCIENCE

Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients

(2020) Hai-xia Su et al.   ACTA PHARMACOLOGICA SINICA

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

The Development of Coronavirus 3C-Like Protease (3CLpro) Inhibitors from 2010 to 2020

(2020) Yuzhi Liu et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of Ketone-Based Covalent Inhibitors of Coronavirus 3CL Proteases for the Potential Therapeutic Treatment of COVID-19

(2020) Robert L. Hoffman et al.   JOURNAL OF MEDICINAL CHEMISTRY

High-Throughput Screening for Inhibitors of the SARS-CoV-2 Protease Using a FRET-Biosensor

(2020) Alistair S. Brown et al.   MOLECULES

Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication

(2020) Wayne Vuong et al.   Nature Communications

Activity profiling and crystal structures of inhibitor-bound SARS-CoV-2 papain-like protease: A framework for anti–COVID-19 drug design

(2020) Wioletta Rut et al.   Science Advances

Ligand-based approach for predicting drug targets and for virtual screening against COVID-19

(2020) Yanqing Yang et al.   BRIEFINGS IN BIOINFORMATICS

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Discovery of N-(1-Acryloylazetidin-3-yl)-2-(1H-indol-1-yl)acetamides as Covalent Inhibitors of KRASG12C

(2019) Youngsook Shin et al.   ACS Medicinal Chemistry Letters

The Cysteinome of Protein Kinases as a Target in Drug Development

(2018) Apirat Chaikuad et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A road map for prioritizing warheads for cysteine targeting covalent inhibitors

(2018) Péter Ábrányi-Balogh et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Covalent inhibitors design and discovery

(2017) Stephane De Cesco et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Chalcones isolated fromAngelica keiskeiinhibit cysteine proteases of SARS-CoV

(2015) Ji-Young Park et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

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

(2014) Rolf Hilgenfeld   FEBS Journal

Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

(2014) Kai Zhu et al.   Journal of Chemical Information and Modeling

Synthesis and investigation of dihydroxychalcones as calpain and cathepsin inhibitors

(2013) Kyung Hye Baek et al.   BIOORGANIC CHEMISTRY

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

Maturation Mechanism of Severe Acute Respiratory Syndrome (SARS) Coronavirus 3C-like Proteinase

(2010) Chunmei Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst

(2010) I-Jen Chen et al.   Journal of Chemical Information and Modeling

Individual and common inhibitors of coronavirus and picornavirus main proteases

(2009) Chih-Jung Kuo et al.   FEBS LETTERS

Aryl methylene ketones and fluorinated methylene ketones as reversible inhibitors for severe acute respiratory syndrome (SARS) 3C-like proteinase

(2008) Jianmin Zhang et al.   BIOORGANIC CHEMISTRY