Targeting SARS-CoV-2 papain-like protease in the postvaccine era

Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking

(2022) Francesco Gentile et al.   Nature Protocols

Editorial: Current Status of Oral Antiviral Drug Treatments for SARS-CoV-2 Infection in Non-Hospitalized Patients

(2022) Dinah V. Parums   MEDICAL SCIENCE MONITOR

The role of antiviral treatment in the COVID-19 pandemic

(2022) Talha Khan Burki   Lancet Respiratory Medicine

Potential Inhibitors Targeting Papain-Like Protease of SARS-CoV-2: Two Birds With One Stone

(2022) Haihai Jiang et al.   Frontiers in Chemistry

Potential Resistance of SARS-CoV-2 Main Protease (Mpro) against Protease Inhibitors: Lessons Learned from HIV-1 Protease

(2022) János András Mótyán et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Progress and Challenges in Targeting the SARS-CoV-2 Papain-like Protease

(2022) Haozhou Tan et al.   JOURNAL OF MEDICINAL CHEMISTRY

Inhibitors of SARS-CoV-2 PLpro

(2022) Dale J. Calleja et al.   Frontiers in Chemistry

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

(2022) Anoop Narayanan et al.   Communications Biology

Hydrogen bonding penalty used for virtual screening to discover potent inhibitors for Papain‐Like cysteine proteases of SARS‐CoV‐2

(2022) Guangjian Zhao et al.   Chemical Biology & Drug Design

The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery

(2021) Ziyang Fu et al.   Nature Communications

Natural products in drug discovery: advances and opportunities

(2021) Atanas G. Atanasov et al.   NATURE REVIEWS DRUG DISCOVERY

Structure of papain-like protease from SARS-CoV-2 and its complexes with non-covalent inhibitors

(2021) Jerzy Osipiuk et al.   Nature Communications

Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2

(2021) Ewelina Weglarz-Tomczak et al.   Scientific Reports

Unraveling the unbinding pathways of SARS-CoV-2 Papain-like proteinase known inhibitors by Supervised Molecular Dynamics simulation

(2021) Farzin Sohraby et al.   PLoS One

Promising anti-SARS-CoV-2 drugs by effective dual targeting against the viral and host proteases

(2021) Samia A. Elseginy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

De novo molecular design and generative models

(2021) Joshua Meyers et al.   DRUG DISCOVERY TODAY

Automated Generation of Novel Fragments Using Screening Data, a Dual SMILES Autoencoder, Transfer Learning and Syntax Correction

(2021) Alan E. Bilsland et al.   Journal of Chemical Information and Modeling

Generative Models for De Novo Drug Design

(2021) Xiaochu Tong et al.   JOURNAL OF MEDICINAL CHEMISTRY

Age-related immune response heterogeneity to SARS-CoV-2 vaccine BNT162b2

(2021) Dami A. Collier et al.   NATURE

Discovery of SARS-CoV-2 Papain-like Protease Inhibitors through a Combination of High-Throughput Screening and a FlipGFP-Based Reporter Assay

(2021) Chunlong Ma et al.   ACS Central Science

Repurposing clinically approved drugs for COVID-19 treatment targeting SARS-CoV-2 papain-like protease

(2021) Yunxia Xu et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

Design of SARS-CoV-2 PLpro Inhibitors for COVID-19 Antiviral Therapy Leveraging Binding Cooperativity

(2021) Zhengnan Shen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Caution required with use of ritonavir-boosted PF-07321332 in COVID-19 management

(2021) Joseph Heskin et al.   LANCET

Synthon-based ligand discovery in virtual libraries of over 11 billion compounds

(2021) Arman A. Sadybekov et al.   NATURE

Merck’s COVID pill loses its lustre: what that means for the pandemic

(2021) Max Kozlov   NATURE

COVID antiviral pills: what scientists still want to know

(2021) Heidi Ledford   NATURE

Waning Immune Humoral Response to BNT162b2 Covid-19 Vaccine over 6 Months

(2021) Einav G. Levin et al.   NEW ENGLAND JOURNAL OF MEDICINE

In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery

(2020) Lauro Ribeiro de Souza Neto et al.   Frontiers in Chemistry

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

(2020) Zhenming Jin et al.   NATURE

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

(2020) Wenhao Dai et al.   SCIENCE

Characterization and noncovalent inhibition of the deubiquitinase and deISGylase activity of SARS-CoV-2 papain-like protease

(2020) Brendan T Freitas et al.   ACS Infectious Diseases

Analysis of SARS-CoV-2 RNA-dependent RNA polymerase as a potential therapeutic drug target using a computational approach

(2020) Syed Ovais Aftab et al.   Journal of Translational Medicine

Papain-like protease regulates SARS-CoV-2 viral spread and innate immunity

(2020) Donghyuk Shin et al.   NATURE

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Artificial intelligence in drug discovery and development

(2020) Debleena Paul et al.   DRUG DISCOVERY TODAY

Mechanism and inhibition of the papain‐like protease, PLpro, of SARS‐CoV‐2

(2020) Theresa Klemm et al.   EMBO JOURNAL

Assessment of proton-coupled conformational dynamics of SARS and MERS coronavirus papain-like proteases: Implication for designing broad-spectrum antiviral inhibitors

(2020) Jack A. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Crystal structure of SARS-CoV-2 papain-like protease

(2020) Xiaopan Gao et al.   Acta Pharmaceutica Sinica B

High-Throughput Screening for Drugs That Inhibit Papain-Like Protease in SARS-CoV-2

(2020) Emery Smith et al.   SLAS Discovery

Papain-Like Proteases as Coronaviral Drug Targets: Current Inhibitors, Opportunities, and Limitations

(2020) Anastasiia I. Petushkova et al.   Pharmaceuticals

Structure-Based Screening to Discover New Inhibitors for Papain-like Proteinase of SARS-CoV-2: An In Silico Study

(2020) Mostafa Jamalan et al.   JOURNAL OF PROTEOME RESEARCH

Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2

(2020) Olusola Olalekan Elekofehinti et al.   MOLECULAR DIVERSITY

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease

(2020) Pietro Delre et al.   Frontiers in Chemistry

Ultra-large library docking for discovering new chemotypes

(2019) Jiankun Lyu et al.   NATURE

The Light and Dark Sides of Virtual Screening: What Is There to Know?

(2019) Aleix Gimeno et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

The next level in chemical space navigation: going far beyond enumerable compound libraries

(2019) Torsten Hoffmann et al.   DRUG DISCOVERY TODAY

Applications of machine learning in drug discovery and development

(2019) Jessica Vamathevan et al.   NATURE REVIEWS DRUG DISCOVERY

Coupling Molecular Dynamics and Deep Learning to Mine Protein Conformational Space

(2019) Matteo T. Degiacomi   STRUCTURE

Intestinal Permeability and Drug Absorption: Predictive Experimental, Computational and In Vivo Approaches

(2019) David Dahlgren et al.   Pharmaceutics

Ensemble Docking in Drug Discovery

(2018) Rommie E. Amaro et al.   BIOPHYSICAL JOURNAL

De Novo Design of Bioactive Small Molecules by Artificial Intelligence

(2018) Daniel Merk et al.   Molecular Informatics

Deep reinforcement learning for de novo drug design

(2018) Mariya Popova et al.   Science Advances

Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2

(2017) Matthew P. Baumgartner et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Adaptation of High-Throughput Screening in Drug Discovery—Toxicological Screening Tests

(2011) Paweł Szymański et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Thiopurine analogues inhibit papain-like protease of severe acute respiratory syndrome coronavirus

(2008) Chi-Yuan Chou et al.   BIOCHEMICAL PHARMACOLOGY

A noncovalent class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication

(2008) K. Ratia et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA