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Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism

https://doi.org/10.1021/ci400050v
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What this work says

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

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SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites
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Predicting Drug Metabolism by Cytochrome P450 2C9: Comparison with the 2D6 and 3A4 Isoforms
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Drug Metabolites in Safety Testing
inferredcites →https://doi.org/10.1021/ci200542mopenalex-snapshot
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
inferredcites →https://doi.org/10.1021/ci3001524openalex-snapshot
2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major Drug-Metabolizing Cytochrome P450 Enzymes
inferredcites →https://doi.org/10.1021/ml100016xopenalex-snapshot
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
inferredcites →https://doi.org/10.1038/clpt.2011.300openalex-snapshot
(Q)SAR Modeling and Safety Assessment in Regulatory Review
inferredcites →https://doi.org/10.1080/15376510701857320openalex-snapshot
In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic
inferredcites →https://doi.org/10.1111/j.1747-0285.2009.00899.xopenalex-snapshot
Structure‐based Drug Metabolism Predictions for Drug Design
inferredcites →https://doi.org/10.1124/dmd.105.005041openalex-snapshot
SEEING THROUGH THE MIST: ABUNDANCE VERSUS PERCENTAGE. COMMENTARY ON METABOLITES IN SAFETY TESTING
inferredcites →https://doi.org/10.1124/dmd.111.039982openalex-snapshot
Evaluation of Three State-of-the-Art Metabolite Prediction Software Packages (Meteor, MetaSite, and StarDrop) through Independent and Synergistic Use
inferredcites →https://doi.org/10.1186/1471-2105-11-362openalex-snapshot
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse
inferredcites →https://doi.org/10.2174/1389200054021799openalex-snapshot
A Comprehensive Listing of Bioactivation Pathways of Organic Functional Groups

What points at this work

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

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In silico prediction of Heterocyclic Aromatic Amines metabolism susceptible to form DNA adducts in humans
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.3c00398openalex-snapshot
MetSim: Integrated Programmatic Access and Pathway Management for Xenobiotic Metabolism Simulators
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00260openalex-snapshot
Large-Scale Predictive Drug Safety: From Structural Alerts to Biological Mechanisms
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FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes
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The State of the Art and Future Directions of Category Formation and Read-Across for Toxicity Prediction
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The State of the Art and Future Directions of Category Formation and Read-Across for Toxicity Prediction
inferred← citeshttps://doi.org/10.1039/d3em00161jopenalex-snapshot
Combining predictive and analytical methods to elucidate pharmaceutical biotransformation in activated sludge
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Relationship Between Adverse Outcome Pathways and Chemistry-Based In Silico Models to Predict Toxicity
inferred← citeshttps://doi.org/10.1186/s13321-016-0161-3openalex-snapshot
XMetDB: an open access database for xenobiotic metabolism
inferred← citeshttps://doi.org/10.23860/diss-killian-caroline-2014openalex-snapshot
PHYTOCHEMICAL INVESTIGATION OF THE TRADITIONAL BOTANICAL MEDICINE IRESINE CELOSIA
inferred← citeshttps://doi.org/10.24377/ljmu.t.00004554openalex-snapshot
Development of in silico models for the prediction of toxicity incorporating ADME information
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PREDIÇÃO DO METABOLISMO DO CANDIDATO A FÁRMACO CINAMALDEÍDO: Uma abordagem in silico
inferred← citeshttps://doi.org/10.3389/ftox.2023.1051483openalex-snapshot
Identifying xenobiotic metabolites with in silico prediction tools and LCMS suspect screening analysis
inferred← citeshttps://doi.org/10.3390/molecules22071060openalex-snapshot
In silico Study of the Pharmacologic Properties and Cytotoxicity Pathways in Cancer Cells of Various Indolylquinone Analogues of Perezone
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A DFT Study of the Geometrical, Spectroscopical and Reactivity Properties of Diindolylmethane-Phenylboronic Acid Hybrids
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Green Contributions to the Chemistry of Perezone and Oxidation of the Double Bond of the Side Chain: A Theoretical Study and Cytotoxic Evaluation in MDA-MB231 Cells
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Learning to predict the sites of metabolism and metabolic endpoints
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