Structure-based design of targeted covalent inhibitors

Selectively Targeting the Kinome-Conserved Lysine of PI3Kδ as a General Approach to Covalent Kinase Inhibition

(2018) Samuel E. Dalton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity

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

Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors

(2017) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

Determining Cysteines Available for Covalent Inhibition Across the Human Kinome

(2017) Zheng Zhao et al.   JOURNAL OF MEDICINAL CHEMISTRY

Acalabrutinib (ACP-196): A Covalent Bruton Tyrosine Kinase Inhibitor with a Differentiated Selectivity and In Vivo Potency Profile

(2017) Tjeerd Barf et al.   JOURNAL OF PHARMACOLOGY AND EXPERIMENTAL THERAPEUTICS

Quantification and Theoretical Analysis of the Electrophilicities of Michael Acceptors

(2017) Dominik S. Allgäuer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A study of the reactivity of S(VI)–F containing warheads with nucleophilic amino-acid side chains under physiological conditions

(2017) H. Mukherjee et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Redox-based reagents for chemoselective methionine bioconjugation

(2017) Shixian Lin et al.   SCIENCE

Cysteinome: The first comprehensive database for proteins with targetable cysteine and their covalent inhibitors

(2016) Sijin Wu et al.   BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS

Evaluation of Methods for the Calculation of the pKa of Cysteine Residues in Proteins

(2016) Ernest Awoonor-Williams et al.   Journal of Chemical Theory and Computation

Covalent Modifiers: A Chemical Perspective on the Reactivity of α,β-Unsaturated Carbonyls with Thiols via Hetero-Michael Addition Reactions

(2016) Paul A. Jackson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Covalent Binding Sites Targeting Cysteines Based on Computational Approaches

(2016) Yanmin Zhang et al.   MOLECULAR PHARMACEUTICS

Proteome-wide covalent ligand discovery in native biological systems

(2016) Keriann M. Backus et al.   NATURE

Inhibition of Mcl-1 through covalent modification of a noncatalytic lysine side chain

(2016) Gizem Akçay et al.   Nature Chemical Biology

Direct small-molecule inhibitors of KRAS: from structural insights to mechanism-based design

(2016) Jonathan M. L. Ostrem et al.   NATURE REVIEWS DRUG DISCOVERY

Intrinsic reactivity profile of electrophilic moieties to guide covalent drug design: N-α-acetyl-l-lysine as an amine nucleophile

(2016) Upendra P. Dahal et al.   MedChemComm

Identification and Characterization of an Irreversible Inhibitor of CDK2

(2015) Elizabeth Anscombe et al.   CHEMISTRY & BIOLOGY

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

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

Identification of Protein–Ligand Binding Sites by the Level-Set Variational Implicit-Solvent Approach

(2015) Zuojun Guo et al.   Journal of Chemical Theory and Computation

Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

(2015) Lingle Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Acquired EGFR C797S mutation mediates resistance to AZD9291 in non–small cell lung cancer harboring EGFR T790M

(2015) Kenneth S Thress et al.   NATURE MEDICINE

From Catalytic Mechanism to Rational Design of Reversible Covalent Inhibitors of Serine and Cysteine Hydrolases

(2014) Michael Shokhen et al.   ISRAEL JOURNAL OF CHEMISTRY

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

Covalent docking of large libraries for the discovery of chemical probes

(2014) Nir London et al.   Nature Chemical Biology

AZD9291, an Irreversible EGFR TKI, Overcomes T790M-Mediated Resistance to EGFR Inhibitors in Lung Cancer

(2014) D. A. E. Cross et al.   Cancer Discovery

Combined Quantum Mechanics/Molecular Mechanics (QM/MM) Methods in Computational Enzymology

(2013) Marc W. van der Kamp et al.   BIOCHEMISTRY

Electrophilic Fragment-Based Design of Reversible Covalent Kinase Inhibitors

(2013) Rand M. Miller et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Jonathan M. Ostrem et al.   NATURE

Irreversible Protein Kinase Inhibitors: Balancing the Benefits and Risks

(2012) Tjeerd Barf et al.   JOURNAL OF MEDICINAL CHEMISTRY

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY

The resurgence of covalent drugs

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

Cathepsin K inhibitors for osteoporosis and potential off-target effects

(2009) Dieter Brömme et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K

(2008) Jacques Yves Gauthier et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The T790M mutation in EGFR kinase causes drug resistance by increasing the affinity for ATP

(2008) C.-H. Yun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA