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Kinase Inhibitor Data Modeling and de Novo Inhibitor Design with Fragment Approaches

https://doi.org/10.1021/jm901147e
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What this work says

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

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Selection criteria for drug‐like compounds
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Therapeutic Protein Kinase Inhibitors
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The use of positional scanning synthetic peptide combinatorial libraries for the rapid determination of opioid receptor ligands
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Fragment-Based Drug Discovery
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Kinomics—structural biology and chemogenomics of kinase inhibitors and targets
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A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor
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Kinomics: characterizing the therapeutically validated kinase space
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Chapter 7 Variable Selection QSAR Modeling, Model Validation, and Virtual Screening
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Analysis of Activity Space by Fragment Fingerprints, 2D Descriptors, and Multitarget Dependent Transformation of 2D Descriptors
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Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking Accuracy
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Predicting the Accuracy of Ligand Overlay Methods with Random Forest Models
inferredcites →https://doi.org/10.1021/ci800276topenalex-snapshot
Kinase-Targeted Library Design through the Application of the PharmPrint Methodology
inferredcites →https://doi.org/10.1021/ci800387zopenalex-snapshot
SVM Model for Virtual Screening of Lck Inhibitors
inferredcites →https://doi.org/10.1021/jm000942eopenalex-snapshot
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties
inferredcites →https://doi.org/10.1021/jm030267jopenalex-snapshot
Characteristic Physical Properties and Structural Fragments of Marketed Oral Drugs
inferredcites →https://doi.org/10.1021/jm060163jopenalex-snapshot
RETRACTED: A Priori Inference of Cross Reactivity for Drug-Targeted Kinases
inferredcites →https://doi.org/10.1021/jm701399fopenalex-snapshot
Chemical Fragments as Foundations for Understanding Target Space and Activity Prediction
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Navigating chemical space for biology and medicine
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A small molecule–kinase interaction map for clinical kinase inhibitors
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Fragment-based drug discovery takes a virtual turn
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
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A Comparison of Physicochemical Property Profiles of Marketed Oral Drugs and Orally Bioavailable Anti-Cancer Protein Kinase Inhibitors in Clinical Development
inferredcites →https://doi.org/10.2174/156802607781696846openalex-snapshot
The Role of Halogen Bonding in Inhibitor Recognition and Binding by Protein Kinases
inferredcites →https://doi.org/10.2174/157340907782799372openalex-snapshot
Nonlinear SVM Approaches to QSPR/QSAR Studies and Drug Design
inferredcites →https://doi.org/10.5555/299094openalex-snapshot
Advances in kernel methods: support vector learning

What points at this work

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

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Virtual Screening of Chemical Space: From Generic Compound Collections to Tailored Screening Libraries
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Hit and Lead Identification from Fragments
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Fragment Informatics and Computational Fragment‐Based Drug Design: An Overview and Update
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Fragment-Based Approaches and Computer-Aided Drug Discovery
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Fragment-Based Design of Kinase Inhibitors: A Practical Guide
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Bayesian Methods in Virtual Screening and Chemical Biology
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Compound Collection Enhancement and Paradigms for High-Throughput Screening — an Update
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QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp,uu,brain: Incorporating P-glycoprotein Efflux as a Variable
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Idea2Data: Toward a New Paradigm for Drug Discovery
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De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments
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Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site
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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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Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-BasedDe NovoDesign: Study of Binding Mode of Diastereomer Compounds
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Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds Across the Entire Human Kinome
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Dissecting Kinase Profiling Data to Predict Activity and Understand Cross-Reactivity of Kinase Inhibitors
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Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space
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Novel Kinase Inhibitors by Reshuffling Ligand Functionalities Across the Human Kinome
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Trends in Kinase Selectivity: Insights for Target Class-Focused Library Screening
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Selectivity Data: Assessment, Predictions, Concordance, and Implications
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Prediction and Evaluation of Protein Farnesyltransferase Inhibition by Commercial Drugs
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A High-Throughput Screen against Pantothenate Synthetase (PanC) Identifies 3-Biphenyl-4-Cyanopyrrole-2-Carboxylic Acids as a New Class of Inhibitor with Activity against Mycobacterium tuberculosis
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Cell-based apoptosis assays in oncology drug discovery
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