Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds

The continuing 2019-nCoV epidemic threat of novel coronaviruses to global health — The latest 2019 novel coronavirus outbreak in Wuhan, China

(2020) David S. Hui et al.   INTERNATIONAL JOURNAL OF INFECTIOUS DISEASES

Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines

(2020) Xin Liu et al.   Journal of Genetics and Genomics

Reducing mortality from 2019-nCoV: host-directed therapies should be an option

(2020) Alimuddin Zumla et al.   LANCET

Epidemiological and clinical characteristics of 99 cases of 2019 novel coronavirus pneumonia in Wuhan, China: a descriptive study

(2020) Nanshan Chen 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

Diagnosis and treatment recommendations for pediatric respiratory infection caused by the 2019 novel coronavirus

(2020) Zhi-Min Chen et al.   World Journal of Pediatrics

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

3PO as a Selective Inhibitor of 6-Phosphofructo-2-Kinase/Fructose-2,6-Biphosphatase 3 in A375 Human Melanoma Cells

(2020) KRZYSZTOF KOTOWSKI et al.   ANTICANCER RESEARCH

Anticoagulant treatment is associated with decreased mortality in severe coronavirus disease 2019 patients with coagulopathy

(2020) Ning Tang et al.   JOURNAL OF THROMBOSIS AND HAEMOSTASIS

The nature of ligand efficiency

(2019) Peter W. Kenny   Journal of Cheminformatics

Multistep virtual screening for rapid identification of G Protein-Coupled Receptors Kinase 2 inhibitors for heart failure treatment

(2019) Wen-Ling Ye et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Modulation of the Wnt pathway through inhibition of CLK2 and DYRK1A by lorecivivint as a novel, potentially disease-modifying approach for knee osteoarthritis treatment

(2019) V. Deshmukh et al.   OSTEOARTHRITIS AND CARTILAGE

Reliable Strategy for Analysis of Complex Biosensor Data

(2018) Patrik Forssén et al.   ANALYTICAL CHEMISTRY

Protease inhibitor therapy for hepatitis C virus-infection

(2018) P. de Leuw et al.   EXPERT OPINION ON PHARMACOTHERAPY

“Sweet Flavonoids”: Glycosidase-Catalyzed Modifications

(2018) Kristýna Slámová et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A multi‐step virtual screening protocol for identification of novel non‐acidic microsomal prostaglandin E2 synthase‐1 (mPGES‐1) inhibitors

(2018) Suhaib Shekfeh et al.   ChemMedChem

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Evaluation of Rhamnetin as an Inhibitor of the Pharmacological Effect of Secretory Phospholipase A2

(2017) Mariana Novo Belchor et al.   MOLECULES

DrugBank 5.0: a major update to the DrugBank database for 2018

(2017) David S Wishart et al.   NUCLEIC ACIDS RESEARCH

Identification, synthesis and evaluation of SARS-CoV and MERS-CoV 3C-like protease inhibitors

(2016) Vathan Kumar et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS

(2016) Arun K. Ghosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Novel Multi-step Virtual Screening for the Identification of Human and Mouse mPGES-1 Inhibitors

(2016) G. Corso et al.   Molecular Informatics

Deglycosylation and absorption of marein, flavanomarein and taxifolin-7-O-β-D-glucopyranoside from capitula of Coreopsis tinctoria in rats and humans

(2016) Haixia Han et al.   Journal of Functional Foods

Structure of Main Protease from Human Coronavirus NL63: Insights for Wide Spectrum Anti-Coronavirus Drug Design

(2016) Fenghua Wang et al.   Scientific Reports

Formulary Management of the Protease Inhibitors Boceprevir and Telaprevir for Chronic Hepatitis C Virus

(2016) Alexandra Tungol et al.   JOURNAL OF MANAGED CARE PHARMACY

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Four Amino Acid Changes in HIV-2 Protease Confer Class-Wide Sensitivity to Protease Inhibitors

(2015) Dana N. Raugi et al.   JOURNAL OF VIROLOGY

An analysis of the attrition of drug candidates from four major pharmaceutical companies

(2015) Michael J. Waring et al.   NATURE REVIEWS DRUG DISCOVERY

Endocrine activity of alternatives to BPA found in thermal paper in Switzerland

(2015) Daniela M. Goldinger et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

OpenVirtualToxLab—A platform for generating and exchanging in silico toxicity data

(2015) Angelo Vedani et al.   TOXICOLOGY LETTERS

Computational tools for epitope vaccine design and evaluation

(2015) Linling He et al.   Current Opinion in Virology

PDB-wide collection of binding data: current status of the PDBbind database

(2014) Zhihai Liu et al.   BIOINFORMATICS

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Synergistic Inhibitor Binding to the Papain-Like Protease of Human SARS Coronavirus: Mechanistic and Inhibitor Design Implications

(2013) Hyun Lee et al.   ChemMedChem

Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise

(2013) David Ryan Koes et al.   Journal of Chemical Information and Modeling

Unipro UGENE: a unified bioinformatics toolkit

(2012) Konstantin Okonechnikov et al.   BIOINFORMATICS

Flavonoid-mediated inhibition of SARS coronavirus 3C-like protease expressed in Pichia pastoris

(2012) Thi Thanh Hanh Nguyen et al.   BIOTECHNOLOGY LETTERS

Going further than Lipinski's rule in drug design

(2012) W Patrick Walters   Expert Opinion on Drug Discovery

Review and management of drug interactions with boceprevir and telaprevir

(2012) Jennifer J. Kiser et al.   HEPATOLOGY

VirtualToxLab — A platform for estimating the toxic potential of drugs, chemicals and natural products

(2012) Angelo Vedani et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Rhamnetin production based on the rational design of the poplar O -methyltransferase enzyme and its biological activities

(2011) Sunhee Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

(2011) Thi Thanh Hanh Nguyen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM-GBSA calculation

(2011) Juan Du et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Aryl diketoacids (ADK) selectively inhibit duplex DNA-unwinding activity of SARS coronavirus NTPase/helicase

(2009) Chaewoon Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Investigation of the pharmacophore space of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) NTPase/helicase by dihydroxychromone derivatives

(2009) Chaewoon Lee et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quercetin pharmacokinetics in humans

(2008) Young J. Moon et al.   BIOPHARMACEUTICS & DRUG DISPOSITION

Towards improving compound selection in structure-based virtual screening

(2008) Bohdan Waszkowycz   DRUG DISCOVERY TODAY

The economic impact of SARS: How does the reality match the predictions?

(2008) Marcus Richard Keogh-Brown et al.   HEALTH POLICY

Determination and pharmacokinetic study of taxifolin in rabbit plasma by high-performance liquid chromatography

(2008) Olga N. Pozharitskaya et al.   PHYTOMEDICINE