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An enriched structural kinase database to enable kinome‐wide structure‐based analyses and drug discovery

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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The art and practice of structure-based drug design: A molecular modeling perspective
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Use of Relibase for retrieving complex three-dimensional interaction patterns including crystallographic packing effects
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The Development of HKI‐272 and Related Compounds for the Treatment of Cancer
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Discovery of Selective Irreversible Inhibitors for Bruton’s Tyrosine Kinase
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Binding MOAD (Mother Of All Databases)
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Classifying protein kinase structures guides use of ligand‐selectivity profiles to predict inactive conformations: Structure of lck/imatinib complex
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High-throughput docking as a source of novel drug leads
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A structural informatics approach to mine kinase knowledge bases
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Did Protein Kinase Regulatory Mechanisms Evolve Through Elaboration of a Simple Structural Component?
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High Affinity Targets of Protein Kinase Inhibitors Have Similar Residues at the Positions Energetically Important for Binding
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Relibase: Design and Development of a Database for Comprehensive Analysis of Protein–Ligand Interactions
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Dynamic Features of cAMP-dependent Protein Kinase Revealed by Apoenzyme Crystal Structure
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Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes
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Fragment-Based Drug Design: How Big Is Too Big?
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Kinase Domain Mutations in Cancer: Implications for Small Molecule Drug Design Strategies
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Database diversity assessment: New ideas, concepts, and tools
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Targeting cancer with small molecule kinase inhibitors
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Protein kinases — the major drug targets of the twenty-first century?
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Profile hidden Markov models.
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SACS—Self-maintaining database of antibody crystal structure information
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The RCSB Protein Data Bank: a redesigned query system and relational database based on the mmCIF schema
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TM-align: a protein structure alignment algorithm based on the TM-score
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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities
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MolProbity: all-atom contacts and structure validation for proteins and nucleic acids
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MEROPS: the peptidase database
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Crystal structure of the E230Q mutant of cAMP‐dependent protein kinase reveals an unexpected apoenzyme conformation and an extended N‐terminal A helix
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CREDO: A Protein–Ligand Interaction Database for Drug Discovery
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The Protein Kinase Complement of the Human Genome
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BindingDB: A Web-Accessible Molecular Recognition Database

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Protein Kinases as Drug Targets in the Treatment of Alveolar Echinococcosis
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Multiple Functional Effects of RET Kinase Domain Sequence Variants in Hirschsprung Disease
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QM / MM Free Energy Calculations of IRE1 Reveal a Unique Protonation State of the Catalytic Lys599
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Modeling conformational flexibility of kinases in inactive states
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Predicting the functional state of protein kinases using interpretable graph neural networks from sequence and structural data
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Scaffold mining of kinase hinge binders in crystal structure database
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Public Chemical Databases
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Kinase-Centric Computational Drug Development
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Rational computational approaches to predict novel drug candidates against leishmaniasis
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The ABC of protein kinase conformations
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Kinase hinge binding scaffolds and their hydrogen bond patterns
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A fragment-based approach leading to the discovery of a novel binding site and the selective CK2 inhibitor CAM4066
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Discovery of indazoles as inhibitors of Tpl2 kinase
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Discrete Molecular Dynamics Distinguishes Nativelike Binding Poses from Decoys in Difficult Targets
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GlucoKinaseDB: A comprehensive, curated resource of glucokinase modulators for clinical and molecular research
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A structural informatics approach to mine kinase knowledge bases
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Artificial intelligence methods in kinase target profiling: Advances and challenges
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Functional interrogation of kinases and other nucleotide‐binding proteins
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The hop cones (Humulus lupulus L.): Chemical composition, antioxidant properties and molecular docking simulations
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Molecular Dynamics and Machine Learning Give Insights on the Flexibility–Activity Relationships in Tyrosine Kinome
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Identification and Visualization of Kinase-Specific Subpockets
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Kinase Crystal Miner: A Powerful Approach to Repurposing 3D Hinge Binding Fragments and Its Application to Finding Novel Bruton Tyrosine Kinase Inhibitors
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Structure-Based Kinase Profiling To Understand the Polypharmacological Behavior of Therapeutic Molecules
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Determining Cysteines Available for Covalent Inhibition Across the Human Kinome
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Limited Proteolysis Combined with Stable Isotope Labeling Reveals Conformational Changes in Protein (Pseudo)kinases upon Binding Small Molecules
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Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery
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A New Target for an Old Drug: Identifying Mitoxantrone as a Nanomolar Inhibitor of PIM1 Kinase via Kinome-Wide Selectivity Modeling
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KLIFS: A Knowledge-Based Structural Database To Navigate Kinase–Ligand Interaction Space
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Protein Kinase−Inhibitor Database: Structural Variability of and Inhibitor Interactions with the Protein Kinase P-Loop
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Strength in numbers—an arrestin interaction code
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A Structurally-Validated Multiple Sequence Alignment of 497 Human Protein Kinase Domains
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Defining a new nomenclature for the structures of active and inactive kinases
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Kincore: a web resource for structural classification of protein kinases and their inhibitors
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Conserved hinge regions in SYMRK enable release of malectin-like domain for symbiont passage during rhizobia-legume symbiosis
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Distinct Proline residues in hinge-regions of SYMRK generates a phosphocode for releasing Malectin-like-Domain to allow progress of rhizobia-legume symbiosis at epidermal-cortical barrier
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A Structurally-Validated Multiple Sequence Alignment of 497 Human Protein Kinase Domains
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A Protein Relational Database and Protein Family Knowledge Bases to Facilitate Structure‐Based Design Analyses
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Identification of Type‐II Inhibitors Using Kinase Structures
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Selective Pharmacologic Inhibition of a PASTA Kinase Increases Listeria monocytogenes Susceptibility to β-Lactam Antibiotics
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Classifying kinase conformations using a machine learning approach
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HKPocket: human kinase pocket database for drug design
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Turbocharging protein binding site prediction with geometric attention, inter-resolution transfer learning, and homology-based augmentation
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Global Analysis of Small Molecule Binding to Related Protein Targets
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AI-Assisted chemical probe discovery for the understudied Calcium-Calmodulin Dependent Kinase, PNCK
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Phosphatase-Coupled Universal Kinase Assay and Kinetics for First-Order-Rate Coupling Reaction
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A Novel Protein Kinase-Like Domain in a Selenoprotein, Widespread in the Tree of Life
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Clinically Precedented Protein Kinases: Rationale for Their Use in Neurodegenerative Disease
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Crystal Structures Reveal Hidden Domain Mechanics in Protein Kinase A (PKA)
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Application of a Substrate-Mediated Selection with c-Src Tyrosine Kinase to a DNA-Encoded Chemical Library
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CURRENT PROGRESS IN STRUCTURE-BASED RATIONAL DRUG DESIGN MARKS A NEW MINDSET IN DRUG DISCOVERY
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Additional file 1 of Turbocharging protein binding site prediction with geometric attention, inter-resolution transfer learning, and homology-based augmentation
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Implications de la protéine DYRK1A dans la pathologie Alzheimer et développement de stratégies thérapeutiques
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