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Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm

https://doi.org/10.1021/ci400472j
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What this work says

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

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Complex reactions catalyzed by cytochrome P450 enzymes
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Regioselective and stereoselective metabolism of ibuprofen by human cytochrome P450 2C
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Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited
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Robustness of Biological Activity Spectra Predicting by Computer Program PASS for Noncongeneric Sets of Chemical Compounds
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Predicting Biotransformation Potential from Molecular Structure
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A New Statistical Approach to Predicting Aromatic Hydroxylation Sites. Comparison with Model-Based Approaches
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RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
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A Pragmatic Approach Using First-Principle Methods to Address Site of Metabolism with Implications for Reactive Metabolite Formation
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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
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RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes
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New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism
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Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6
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Chemical Similarity Assessment through Multilevel Neighborhoods of Atoms: Definition and Comparison with the Other Descriptors
inferredcites →https://doi.org/10.1021/ja402016popenalex-snapshot
Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
inferredcites →https://doi.org/10.1021/jm2006468openalex-snapshot
Structure-Based Site of Metabolism Prediction for Cytochrome P450 2D6
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Prediction of Metabolism by Cytochrome P450 2C9: Alignment and Docking Studies of a Validated Database of Substrates
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A Novel Approach to Predicting P450 Mediated Drug Metabolism. CYP2D6 Catalyzed N-Dealkylation Reactions and Qualitative Metabolite Predictions Using a Combined Protein and Pharmacophore Model for CYP2D6
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SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
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Ligand-Based Site of Metabolism Prediction for Cytochrome P450 2D6
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Common and Uncommon Cytochrome P450 Reactions Related to Metabolism and Chemical Toxicity
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Probabilistic Approaches in Activity Prediction
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Cytochromes P450: A Structure-Based Summary of Biotransformations Using Representative Substrates
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Abstracts
inferredcites →https://doi.org/10.1093/bioinformatics/btp140openalex-snapshot
Site of metabolism prediction for six biotransformations mediated by cytochromes P450
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The SMARTCyp cytochrome P450 metabolism prediction server
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Prediction of metabolic reactions based on atomic and molecular properties of small-molecule compounds
inferredcites →https://doi.org/10.1093/bioinformatics/bts705openalex-snapshot
RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules
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DRUG-DRUG INTERACTIONS FOR UDP-GLUCURONOSYLTRANSFERASE SUBSTRATES: A PHARMACOKINETIC EXPLANATION FOR TYPICALLY OBSERVED LOW EXPOSURE (AUCI/AUC) RATIOS
inferredcites →https://doi.org/10.1124/dmd.111.043125openalex-snapshot
Unimolecular and Bimolecular Binding System for the Prediction of CYP2D6-Mediated Metabolism
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Measuring the Accuracy of Diagnostic Systems
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Functional classification of proteins based on projection of amino acid sequences: application for prediction of protein kinase substrates
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In silicosite of metabolism prediction of cytochrome P450-mediated biotransformations
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Human cytochromes P450 in the metabolism of drugs: new molecular models of enzyme–substrate interactions
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Multi-Targeted Natural Products Evaluation Based on Biological Activity Prediction with PASS

What points at this work

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

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