WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors

Rapid covalent-probe discovery by electrophile-fragment screening

(2019) Efrat Resnick et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Benextramine and derivatives as novel human monoamine oxidases inhibitors: an integrated approach

(2019) Maria Luisa Di Paolo et al.   FEBS Journal

A Fast Ab Initio Predictor Tool for Covalent Reactivity Estimation of Acrylamides

(2019) Ferruccio Palazzesi et al.   Journal of Chemical Information and Modeling

SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase

(2019) Qinheng Zheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The Taxonomy of Covalent Inhibitors

(2018) Alfred Tuley et al.   BIOCHEMISTRY

Comparative Evaluation of Covalent Docking Tools

(2018) Andrea Scarpino et al.   Journal of Chemical Information and Modeling

Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange

(2018) Chimno I. Nnadi et al.   Journal of Chemical Information and Modeling

How Reactive are Druggable Cysteines in Protein Kinases?

(2018) Ernest Awoonor-Williams et al.   Journal of Chemical Information and Modeling

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

Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity

(2017) Richard Lonsdale et al.   Journal of Chemical Information and Modeling

Discovery of Peptidomimetic Antibody–Drug Conjugate Linkers with Enhanced Protease Specificity

(2017) BinQing Wei et al.   JOURNAL OF MEDICINAL CHEMISTRY

“Inverse Drug Discovery” Strategy To Identify Proteins That Are Targeted by Latent Electrophiles As Exemplified by Aryl Fluorosulfates

(2017) David E. Mortenson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Targeted Covalent Inhibitors for Drug Design

(2016) Thomas A. Baillie   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Proteome-wide covalent ligand discovery in native biological systems

(2016) Keriann M. Backus et al.   NATURE

Selective Inhibition of Oncogenic KRAS Output with Small Molecules Targeting the Inactive State

(2016) M. P. Patricelli et al.   Cancer Discovery

Inhibitors of MAO-A and MAO-B in Psychiatry and Neurology

(2016) John P. M. Finberg et al.   Frontiers in Pharmacology

Designing Irreversible Inhibitors-Worth the Effort?

(2015) Concepción González-Bello   ChemMedChem

Covalent protein modification: the current landscape of residue-specific electrophiles

(2015) D Alexander Shannon et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Covalent inhibitors in drug discovery: from accidental discoveries to avoided liabilities and designed therapies

(2015) Renato A. Bauer   DRUG DISCOVERY TODAY

Systematic Study of the Glutathione (GSH) Reactivity of N-Arylacrylamides: 1. Effects of Aryl Substitution

(2015) Victor J. Cee et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cathepsin B promotes colorectal tumorigenesis, cell invasion, and metastasis

(2015) Benjamin Bian et al.   MOLECULAR CARCINOGENESIS

Covalent docking using autodock: Two-point attractor and flexible side chain methods

(2015) Giulia Bianco et al.   PROTEIN SCIENCE

Deregulated coenzyme A, loss of metabolic flexibility and diabetes

(2014) Suzanne Jackowski et al.   BIOCHEMICAL SOCIETY TRANSACTIONS

Inhibitors of the peptidoglycan biosynthesis enzymes MurA-F

(2014) Martina Hrast et al.   BIOORGANIC CHEMISTRY

The current stage of cathepsin B inhibitors as potential anticancer agents

(2014) Janko Kos et al.   Future Medicinal Chemistry

Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands

(2014) Dora Toledo Warshaviak et al.   Journal of Chemical Information and Modeling

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

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

Chemical and Computational Methods for the Characterization of Covalent Reactive Groups for the Prospective Design of Irreversible Inhibitors

(2014) Mark E. Flanagan et al.   JOURNAL OF MEDICINAL CHEMISTRY

N-Methyl-N-((1-methyl-5-(3-(1-(2-methylbenzyl)piperidin-4-yl)propoxy)-1H-indol-2-yl)methyl)prop-2-yn-1-amine, a New Cholinesterase and Monoamine Oxidase Dual Inhibitor

(2014) Oscar M. Bautista-Aguilera et al.   JOURNAL OF MEDICINAL CHEMISTRY

History and Therapeutic Use of MAO-A Inhibitors: A Historical Perspective of MAO-A Inhibitors As Antidepressant Drug

(2013) Matilde Yanez et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Otubain 2 is a novel promoter of beta cell survival as revealed by siRNA high-throughput screens of human pancreatic islets

(2013) A. Beck et al.   DIABETOLOGIA

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

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

K-Ras(G12C) inhibitors allosterically control GTP affinity and effector interactions

(2013) Jonathan M. Ostrem et al.   NATURE

A Comprehensive Survey of Ras Mutations in Cancer

(2012) I. A. Prior et al.   CANCER RESEARCH

Novel Mechanism of Cathepsin B Inhibition by Antibiotic Nitroxoline and Related Compounds

(2011) Bojana Mirković et al.   ChemMedChem

The resurgence of covalent drugs

(2011) Juswinder Singh et al.   NATURE REVIEWS DRUG DISCOVERY

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Fungal Product Terreic Acid Is a Covalent Inhibitor of the Bacterial Cell Wall Biosynthetic Enzyme UDP-N-Acetylglucosamine 1-Carboxyvinyltransferase (MurA),

(2010) Huijong Han et al.   BIOCHEMISTRY

Integrative gene–tissue microarray-based approach for identification of human disease biomarkers: application to amyotrophic lateral sclerosis

(2010) Lili C. Kudo et al.   HUMAN MOLECULAR GENETICS

Regulation of Virus-triggered Signaling by OTUB1- and OTUB2-mediated Deubiquitination of TRAF3 and TRAF6

(2009) Shu Li et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Beyond Picomolar Affinities: Quantitative Aspects of Noncovalent and Covalent Binding of Drugs to Proteins

(2008) Adam J. T. Smith et al.   JOURNAL OF MEDICINAL CHEMISTRY

A double-headed cathepsin B inhibitor devoid of warhead

(2008) Patricia Schenker et al.   PROTEIN SCIENCE