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Structure-based ensemble-QSAR model: a novel approach to the study of the EGFR tyrosine kinase and its inhibitors

https://doi.org/10.1038/aps.2013.148

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What this work says

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

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Evaluation of the performance of four molecular docking programs on a diverse set of protein‐ligand complexes

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Best Practices for QSAR Model Development, Validation, and Exploitation

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In silico QSAR studies of anilinoquinolines as EGFR inhibitors

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PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

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3D-QSAR studies and molecular docking on [5-(4-amino-1H-benzoimidazol-2-yl)-furan-2-yl]-phosphonic acid derivatives as fructose-1,6-biphophatase inhibitors

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QSAR workbench: automating QSAR modeling to drive compound design

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Epidermal growth factor receptor

inferredcites →https://doi.org/10.1016/j.bmcl.2012.04.092openalex-snapshot

Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening

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Virtual screening strategies in drug discovery

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Structures of Lung Cancer-Derived EGFR Mutants and Inhibitor Complexes: Mechanism of Activation and Insights into Differential Inhibitor Sensitivity

inferredcites →https://doi.org/10.1016/j.drudis.2009.01.003openalex-snapshot

Managing protein flexibility in docking and its applications

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Computational investigation of interactions between human H2 receptor and its agonists

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An introduction to ROC analysis

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N18: a computational investigation

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Studies leading to the identification of ZD1839 (iressa™): an orally active, selective epidermal growth factor receptor tyrosine kinase inhibitor targeted to the treatment of cancer

inferredcites →https://doi.org/10.1021/ci0256034openalex-snapshot

3D-QSAR and Receptor Modeling of Tyrosine Kinase Inhibitors with Flexible Atom Receptor Model (FLARM)

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Virtual Screening of 4-Anilinoquinazoline Analogues as EGFR Kinase Inhibitors: Importance of Hydrogen Bonds in the Evaluation of Poses and Scoring Functions

inferredcites →https://doi.org/10.1021/ci100161zopenalex-snapshot

Protein Kinases: Docking and Homology Modeling Reliability

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Molecular Docking and 3D-QSAR CoMFA Studies on Indole Inhibitors of GIIA Secreted Phospholipase A2

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Protein−Ligand Docking against Non-Native Protein Conformers

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Comparative Assessment of Scoring Functions on a Diverse Test Set

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Multitemplate Alignment Method for the Development of a Reliable 3D-QSAR Model for the Analysis of MMP3 Inhibitors

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Accuracy Assessment of Protein-Based Docking Programs against RNA Targets

inferredcites →https://doi.org/10.1021/ja9621760openalex-snapshot

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

inferredcites →https://doi.org/10.1021/jm020241copenalex-snapshot

Synthesis and Structure−Activity Relationships of 6,7-Disubstituted 4-Anilinoquinoline-3-carbonitriles. The Design of an Orally Active, Irreversible Inhibitor of the Tyrosine Kinase Activity of the Epidermal Growth Factor Receptor (EGFR) and the Human Epidermal Growth Factor Receptor-2 (HER-2)

inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot

Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot

Benchmarking Sets for Molecular Docking

inferredcites →https://doi.org/10.1021/jm7013875openalex-snapshot

Discovery of Novel Small-Molecule Inhibitors of Human Epidermal Growth Factor Receptor-2: Combined Ligand and Target-Based Approach

inferredcites →https://doi.org/10.1021/jm8006239openalex-snapshot

Exploiting Ordered Waters in Molecular Docking

inferredcites →https://doi.org/10.1021/jm800829vopenalex-snapshot

Computational Studies of Epidermal Growth Factor Receptor: Docking Reliability, Three-Dimensional Quantitative Structure−Activity Relationship Analysis, and Virtual Screening Studies

inferredcites →https://doi.org/10.1021/jp3003992openalex-snapshot

Exploring Protein Flexibility: Incorporating Structural Ensembles From Crystal Structures and Simulation into Virtual Screening Protocols

inferredcites →https://doi.org/10.1038/311483a0openalex-snapshot

Autophosphorylation sites on the epidermal growth factor receptor

inferredcites →https://doi.org/10.1038/aps.2009.159openalex-snapshot

Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets

inferredcites →https://doi.org/10.1038/aps.2012.146openalex-snapshot

Binding sensitivity of adefovir to the polymerase from different genotypes of HBV: molecular modeling, docking and dynamics simulation studies

inferredcites →https://doi.org/10.1038/msb4100014openalex-snapshot

A comprehensive pathway map of epidermal growth factor receptor signaling

inferredcites →https://doi.org/10.1038/nrc2947openalex-snapshot

Rational, biologically based treatment of EGFR-mutant non-small-cell lung cancer

inferredcites →https://doi.org/10.1038/nrm1962openalex-snapshot

EGF–ERBB signalling: towards the systems level

inferredcites →https://doi.org/10.1039/c0cp00151aopenalex-snapshot

Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions

inferredcites →https://doi.org/10.1056/nejm200409163511221openalex-snapshot

EGFRMutations and Sensitivity to Gefitinib

inferredcites →https://doi.org/10.1056/nejmra0707704openalex-snapshot

EGFR Antagonists in Cancer Treatment

inferredcites →https://doi.org/10.1093/nar/28.1.235openalex-snapshot

The Protein Data Bank

inferredcites →https://doi.org/10.1093/nar/gkl999openalex-snapshot

BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00384.xopenalex-snapshot

PHASE: A Novel Approach to Pharmacophore Modeling and 3D Database Searching

inferredcites →https://doi.org/10.1111/j.1747-0285.2012.01396.xopenalex-snapshot

Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

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ErbB receptors: from oncogenes to targeted cancer therapies

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BindingDB Entry 50022536: Induction of apoptosis and cell cycle arrest by CP-358,774, an inhibitor of epidermal growth factor receptor tyrosine kinase.

What points at this work

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

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inferred← citeshttps://doi.org/10.1007/s00044-019-02437-yopenalex-snapshot

QSAR study of human epidermal growth factor receptor (EGFR) inhibitors: conformation-independent models

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Drug design by machine-trained elastic networks: predicting Ser/Thr-protein kinase inhibitors’ activities

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Current Landscape of Hierarchical QSAR Modeling and its Applications: Some Comments on the Importance of Mathematical Descriptors as well as Rigorous Statistical Methods of Model Building and Validation

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Epidermal growth factor receptor: Structure-function informing the design of anticancer therapeutics

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Aminopyrimidine derivatives as protein kinases inhibitors. Molecular design, synthesis, and biologic activity

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A QSAR and Pharmacophore Survey on Tyrosine Kinase Inhibitors with Effect on Epidermal Growth Factor Receptor

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