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Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds Across the Entire Human Kinome
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Tyrosine kinases: modular signaling enzymes with tunable specificities
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Synthesis and evaluation of pyrazolo[1,5-b]pyridazines as selective cyclin dependent kinase inhibitors
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The Conformational Plasticity of Protein Kinases
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Structural basis of inhibitor selectivity in MAP kinases
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Crystal Structure of Hck in Complex with a Src Family–Selective Tyrosine Kinase Inhibitor
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Kinomics: characterizing the therapeutically validated kinase space
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Profile-QSAR: A Novel meta-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity
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AutoShim: Empirically Corrected Scoring Functions for Quantitative Docking with a Crystal Structure and IC50 Training Data
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Surrogate AutoShim: Predocking into a Universal Ensemble Kinase Receptor for Three Dimensional Activity Prediction, Very Quickly, without a Crystal Structure
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A Critical Assessment of Docking Programs and Scoring Functions
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Analysis of Kinase Inhibitor Selectivity using a Thermodynamics-Based Partition Index
inferredcites →https://doi.org/10.1021/jm901147eopenalex-snapshot
Kinase Inhibitor Data Modeling and de Novo Inhibitor Design with Fragment Approaches
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BlockMaster: Partitioning Protein Kinase Structures Using Normal-Mode Analysis
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Cross-Reactivity Virtual Profiling of the Human Kinome by X-ReactKIN: A Chemical Systems Biology Approach
inferredcites →https://doi.org/10.1073/pnas.0607656103openalex-snapshot
Surface comparison of active and inactive protein kinases identifies a conserved activation mechanism
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Structure of the Epidermal Growth Factor Receptor Kinase Domain Alone and in Complex with a 4-Anilinoquinazoline Inhibitor
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The Structure of Dimeric ROCK I Reveals the Mechanism for Ligand Selectivity
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Predicting drug side-effects by chemical systems biology
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Kernel Methods for Pattern Analysis
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Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis
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The Design of Experiments: Statistical Principles for Practical Applications.
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Genetic algorithms in search, optimization, and machine learning
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Reaction‐Driven De Novo Design: a Keystone for Automated Design of Target Family‐Oriented Libraries
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Computational Approaches for Target Inference
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A Perspective Study on the RTK, PI3K, B‐Raf, CDK and the Multi‐Protein Targeting in Medicinal Chemistry
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Compound Structure‐Independent Activity Prediction in High‐Dimensional Target Space
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Protocols for the Design of Kinase‐focused Compound Libraries
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Achieving High Levels of Selectivity for Kinase Inhibitors
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The Future of Computational Chemogenomics
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Perspective on computational and structural aspects of kinase discovery from IPK2014
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Assessing protein kinase target similarity: Comparing sequence, structure, and cheminformatics approaches
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Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions
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Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model
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KiSSim: Predicting Off-Targets from Structural Similarities in the Kinome
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On the Choice of Active Site Sequences for Kinase-Ligand Affinity Prediction
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Prediction of Protein Kinase–Ligand Interactions through 2.5D Kinochemometrics
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Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to Four-Concentration IC50s for Realistically Novel Compounds
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Rational Use of Heterogeneous Data in Quantitative Structure–Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors
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A Proteometric Analysis of Human Kinome: Insight into Discriminant Conformation-dependent Residues
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De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments
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Feasibility of Using Molecular Docking-Based Virtual Screening for Searching Dual Target Kinase Inhibitors
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Assessing the Target Differentiation Potential of Imidazole-Based Protein Kinase Inhibitors
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SAR156497, an Exquisitely Selective Inhibitor of Aurora Kinases
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Modeling of Compound Profiling Experiments Using Support Vector Machines
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Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases
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KinMap: a web-based tool for interactive navigation through human kinome data
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Assessing the information content of structural and protein–ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning
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Predictive in silico Off-Target Profiling in Drug Discovery
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Développement de nouvelles approches protéo-chimiométriques appliquées à l'étude des interactions et de la sélectivité des inhibiteurs de kinases
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