Tethering: Fragment-Based Drug Discovery

A Combinatorial Approach Defines Specificities of Members of the Caspase Family and Granzyme B

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Structural Mechanism for STI-571 Inhibition of Abelson Tyrosine Kinase

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The Conformational Plasticity of Protein Kinases

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Irreversible Inhibitors of Serine, Cysteine, and Threonine Proteases

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A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

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Inhibition of Human Caspases by Peptide-based and Macromolecular Inhibitors

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On the attribution and additivity of binding energies

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Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site

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Unraveling hot spots in binding interfaces: progress and challenges

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A novel protocol to accelerate dynamic combinatorial chemistry via isolation of ligand–target adducts from dynamic combinatorial libraries: A case study identifying competitive inhibitors of lysozyme

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Fragment Screening and HIV Therapeutics

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Fragment-Based Screening for Inhibitors of PDE4A Using Enthalpy Arrays and X-ray Crystallography

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Fragment-Based Drug Discovery

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Which cryptic sites are feasible drug targets?

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Structure-Based Survey of the Binding Modes of BACE1 Inhibitors

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Prediction of allosteric sites and signaling: Insights from benchmarking datasets

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Boosting the Discovery of Small Molecule Inhibitors of Glucose-6-Phosphate Dehydrogenase for the Treatment of Cancer, Infectious Diseases, and Inflammation

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Identification of Cysteine 270 as a Novel Site for Allosteric Modulators of SARS‐CoV‐2 Papain‐Like Protease**

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Fragment-based drug discovery campaigns guided by native mass spectrometry

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A Multipronged Approach for Compiling a Global Map of Allosteric Regulation in the Apoptotic Caspases

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Some Trends in Chem(o)informatics

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Allosteric Small-Molecule Serine/Threonine Kinase Inhibitors

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Selective CRAF Inhibition Elicits Transactivation

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Limitations of the “tethering” strategy for the detection of a weak noncovalent interaction

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Peptide Tethering: Pocket-Directed Fragment Screening for Peptidomimetic Inhibitor Discovery

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A rapid oxime linker-based library approach to identification of bivalent inhibitors of the Yersinia pestis protein-tyrosine phosphatase, YopH

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Development of Covalent Ligand–Receptor Pairs to Study the Binding Properties of Nonpeptidic Neurotensin Receptor 1 Antagonists

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Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT)

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The NMR Structure and Dynamics of the Two-Domain Tick Carboxypeptidase Inhibitor Reveal Flexibility in Its Free Form and Stiffness upon Binding to Human Carboxypeptidase B

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Selective delivery of therapeutic agents for the diagnosis and treatment of cancer

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Allostery in Disease: Anticancer Drugs, Pockets, and the Tumor Heterogeneity Challenge

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Exploring the Application of SiteMap and Site Finder for Focused Cryptic Pocket Identification

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Selektive Detektion kooperativ bindender Fragmente in einem Hochdurchsatz‐Ligationsassay zur Entwicklung eines pikomolaren Caspase‐3‐Inhibitors

Schmidt, M. F., El‐Dahshan, A., Keller, S., & Rademann, J. (2009) · Angewandte Chemie · doi:10.1002/ange.200901647 · Cited by 19

Thermodynamic Dissection of the Ezrin FERM/CERMAD Interface

Jayaraman, B., & Nicholson, L. K. (2007) · Biochemistry · doi:10.1021/bi701281e · Cited by 20

Biophysical Methods for Identifying Fragment-Based Inhibitors of Protein-Protein Interactions

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“Covalent Capture”: Verschmelzung von kovalenter und nichtkovalenter Synthese

Prins, L. J., & Scrimin, P. (2009) · Angewandte Chemie · doi:10.1002/ange.200803583 · Cited by 19

The Renaissance of Ras

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Use of mass spectrometry to probe the nucleophilicity of cysteinyl residues of prolyl hydroxylase domain 2

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Quantifying Escherichia coli Glutaredoxin-3 Substrate Specificity Using Ligand-induced Stability

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Collision-Induced Unfolding Reveals Unique Fingerprints for Remote Protein Interaction Sites in the KIX Regulation Domain

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Random Mutagenesis of the Complement Factor 5a (C5a) Receptor N Terminus Provides a Structural Constraint for C5a Docking

Hagemann, I. S., Narzinski, K., Floyd, D. H., & Baranski, T. (2006) · Journal of Biological Chemistry · doi:10.1074/jbc.m607686200 · Cited by 18

The Current Toolbox for Covalent Inhibitors: From Hit Identification to Drug Discovery

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Bioorthogonal Tethering Enhances Drug Fragment Affinity for G Protein-Coupled Receptors in Live Cells

Mattheisen, J. M., Limberakis, C., Ruggeri, R. B., Dowling, M., Ende, C. W. A., Ceraudo, E., Huber, T., McClendon, C. L., & Sakmar, T. P. (2023) · Journal of the American Chemical Society · doi:10.1021/jacs.3c00972 · Cited by 17

Halo Library, a Tool for Rapid Identification of Ligand Binding Sites on Proteins Using Crystallographic Fragment Screening

Chopra, A., Bauman, J. D., Ruiz, F. X., & Arnold, E. (2023) · Journal of Medicinal Chemistry · doi:10.1021/acs.jmedchem.2c01681 · Cited by 17

Treatment of cancer by using Nanoparticles as a Drug Delivery

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Efficient and Facile Synthesis of Acrylamide Libraries for Protein-Guided Tethering

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Identification of Specific Tethered Inhibitors for Caspase‐5

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Engineered reversible inhibition of SpyCatcher reactivity enables rapid generation of bispecific antibodies

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Fragment-Based Drug Design: Strategic Advances and Lessons Learned

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Prediction of Protein Allosteric Signalling Pathways and Functional Residues Through Paths of Optimised Propensity

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Optimization of novel reversible Bruton’s tyrosine kinase inhibitors identified using Tethering-fragment-based screens

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Fragment-Based Drug Discovery

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Mass spectrometry in medicinal chemistry

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Recent trends of bioconjugated nanomedicines through nose-to-brain delivery for neurological disorders

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Covalent Fragment Screening and Optimization Identifies the Chloroacetohydrazide Scaffold as Inhibitors for Ubiquitin C-terminal Hydrolase L1

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Computer applications for prediction of protein–protein interactions and rational drug design

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Exploiting Neighboring‐Group Interactions for the Self‐Selection of a Catalytic Unit

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Silent, fluorescent labeling of native neuronal receptors

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2′‐O‐Appended Polyamines that Increase Triple‐Helix‐Forming Oligonucleotide Affinity are Selected by Dynamic Combinatorial Chemistry

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‘Tethering’ fragment-based drug discovery to identify inhibitors of the essential respiratory membrane protein type II NADH dehydrogenase

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Fragment‐Based Drug Discovery

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Dynamic Covalent Chemistry

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Recent computational advances in the identification of cryptic binding sites for drug discovery

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Stabilization of Native Protein–Protein Interactions with Molecular Glues: A 14-3-3 Case Study

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In vitro selection of a peptide aptamer that potentiates inhibition of cyclin-dependent kinase 2 by purvalanol

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Protein–Protein Interactions in Translesion Synthesis

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Structure-based redesign of an edema toxin inhibitor

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Extending the Detection Limit in Fragment Screening of Proteins Using Reverse Micelle Encapsulation

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Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics Simulations

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Efficiency of Homology Modeling Assisted Molecular Docking in G-protein Coupled Receptors

Bhunia, S. S., & Saxena, A. K. (2020) · Current Topics in Medicinal Chemistry · doi:10.2174/1568026620666200908165250 · Cited by 12

Fragment-Based Approaches

Jahnke, W. (2007) · Elsevier eBooks · doi:10.1016/b0-08-045044-x/00114-0 · Cited by 12

Disulfide-Trapping Identifies a New, Effective Chemical Probe for Activating the Nuclear Receptor Human LRH-1 (NR5A2)

Cortez, F. D. J., Suzawa, M., Irvy, S., Bruning, J. M., Sablin, E. P., Jacobson, M. P., Fletterick, R. J., Ingraham, H. A., & England, P. M. (2016) · PLoS ONE · doi:10.1371/journal.pone.0159316 · Cited by 12

A Minimalist Approach toward Protein Recognition by Epitope Transfer from Functionally Evolved β-Sheet Surfaces

Rajagopal, S., Meyer, S. C., Goldman, A. J., Zhou, M., & Ghosh, I. (2006) · Journal of the American Chemical Society · doi:10.1021/ja064885b · Cited by 12

The Role of Fragment‐based Discovery in Lead Finding

Hubbard, R. E. (2016) · Methods and principles in medicinal chemistry · doi:10.1002/9783527683604.ch01 · Cited by 12

Identification of Noncatalytic Lysine Residues from Allosteric Circuits via Covalent Probes

Bongard, J., Lorenz, M., Vetter, I. R., Stege, P., Porfetye, A. T., Schmitz, A. L., Kaschani, F., Wolf, A., Koch, U., Nußbaumer, P., et al. (2018) · ACS Chemical Biology · doi:10.1021/acschembio.8b00101 · Cited by 11

Covalent Conjugation of a Peptide Triazole to HIV-1 gp120 Enables Intramolecular Binding Site Occupancy

Emileh, A., Duffy, C., Holmes, A. P., Bastian, A. R., Aneja, R., Tüzer, F., Rajagopal, S., Li, H., Abrams, C. F., & CHAIKEN, I. M. (2014) · Biochemistry · doi:10.1021/bi500136f · Cited by 11

Tethering in early target assessment

Oslob, J. D., & Erlanson, D. A. (2004) · Drug Discovery Today TARGETS · doi:10.1016/s1741-8372(04)02441-7 · Cited by 11

Fragment Deconstruction of Small, Potent Factor Xa Inhibitors: Exploring the Superadditivity Energetics of Fragment Linking in Protein–Ligand Complexes

Nazaré, M., Matter, H., Will, D. W., Wagner, M., Urmann, M., Czech, J., Schreuder, H., Bauer, A., Ritter, K., & Wehner, V. (2011) · Angewandte Chemie · doi:10.1002/ange.201107091 · Cited by 10

High‐Throughput Kinetic Analysis for Target‐Directed Covalent Ligand Discovery

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Specific Modulation of Protein Activity by Using a Bioorthogonal Reaction

Warner, J. B., Muthusamy, A. K., & Petersson, E. J. (2014) · ChemBioChem · doi:10.1002/cbic.201402423 · Cited by 10

Catalyst-free Synthesis of 6-Hydroxy Indoles via the Condensation of Carboxymethyl Cyclohexadienones and Amines

Reddy, R. R., Adlak, K., & Ghorai, P. (2017) · The Journal of Organic Chemistry · doi:10.1021/acs.joc.7b01136 · Cited by 10

Simple Plate-Based, Parallel Synthesis of Disulfide Fragments using the CuAAC Click Reaction

Turner, D. M., Tom, C. T. M. B., & Renslo, A. R. (2014) · ACS Combinatorial Science · doi:10.1021/co500132q · Cited by 10

Scaffold-Based Drug Discovery

Zhang, K. Y. J., Milburn, M. V., & Artis, D. R. (2007) · Springer eBooks · doi:10.1007/1-4020-4407-0_6 · Cited by 10

On‐Chip Fragment‐Based Approach for Discovery of High‐Affinity Bivalent Inhibitors

Miyazaki, I., Simizu, S., Ishida, K., & Osada, H. (2009) · ChemBioChem · doi:10.1002/cbic.200800704 · Cited by 10

Protein-Protein Interactions as Drug Targets

Wendt, M. D. (2012) · Topics in Medicinal Chemistry · doi:10.1007/978-3-642-28965-1_1 · Cited by 9

Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches

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Trimer-to-Monomer Disruption Mechanism for a Potent, Protease-Resistant Antagonist of Tumor Necrosis Factor-α Signaling

Niu, J., Cederstrand, A. J., Eddinger, G. A., Yin, B., Checco, J. W., Bingman, C. A., Outlaw, V. K., & Gellman, S. H. (2022) · Journal of the American Chemical Society · doi:10.1021/jacs.1c13717 · Cited by 11

Multisite Labeling of Proteins Using the Ligand-Directed Reactivity of Triggerable Michael Acceptors

Kurbanov, M., Kirsch, Z. J., Krishna, J., Dutta, R., Vachet, R. W., & Thayumanavan, S. (2023) · Bioconjugate Chemistry · doi:10.1021/acs.bioconjchem.3c00155 · Cited by 9

Duplex DNA as a Self-Assembling Template for the Identification of Bidentate Protein-Binding Agents

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Enzymatic Deglutathionylation to Generate Interleukin-4 Cysteine Muteins with Free Thiol

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Vinyl sulfonamide synthesis for irreversible tethering via a novel α-selenoether protection strategy

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Chemical crosshairs on the central dogma

Ansari, A. Z. (2006) · Nature Chemical Biology · doi:10.1038/nchembio0107-2 · Cited by 9

Inhibition of matrix metalloproteinase-9 by “multi-prong” surface binding groups

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The Advantage of Covalent Capture in the Combinatorial Screening of a Dynamic Library for the Detection of Weak Interactions

Martin, M., Gasparini, G. M., Graziani, M., Prins, L. J., & Scrimin, P. (2010) · European Journal of Organic Chemistry · doi:10.1002/ejoc.200901516 · Cited by 8

Virtual fragment screening: exploration of MM-PBSA re-scoring

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Protein Crystallography in Drug Discovery

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The GABAA receptor as a target for photochromic molecules

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An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor

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