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High-Throughput Measurement and Machine Learning-Based Prediction of Collision Cross Sections for Drugs and Drug Metabolites

https://doi.org/10.1021/jasms.2c00111
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Classification of Organic Molecules by Molecular Quantum Numbers
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Large-Scale Prediction of Collision Cross-Section Values for Metabolites in Ion Mobility-Mass Spectrometry
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Prediction of Collision Cross-Section Values for Small Molecules: Application to Pesticide Residue Analysis
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Large-Scale Structural Characterization of Drug and Drug-Like Compounds by High-Throughput Ion Mobility-Mass Spectrometry
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An Interlaboratory Evaluation of Drift Tube Ion Mobility–Mass Spectrometry Collision Cross Section Measurements
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LipidCCS: Prediction of Collision Cross-Section Values for Lipids with High Precision To Support Ion Mobility–Mass Spectrometry-Based Lipidomics
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ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries
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Predicting Ion Mobility Collision Cross-Sections Using a Deep Neural Network: DeepCCS
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Characterization of the Impact of Drug Metabolism on the Gas-Phase Structures of Drugs Using Ion Mobility-Mass Spectrometry
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Interlaboratory and Interplatform Study of Steroids Collision Cross Section by Traveling Wave Ion Mobility Spectrometry
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Breaking Down Structural Diversity for Comprehensive Prediction of Ion-Neutral Collision Cross Sections
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Structural Information from Ion Mobility Measurements: Effects of the Long-Range Potential
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Regioselectivity of Phase II Metabolism of Luteolin and Quercetin by UDP-Glucuronosyl Transferases
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Ion mobility–mass spectrometry analysis of large protein complexes
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Ion mobility collision cross-section atlas for known and unknown metabolite annotation in untargeted metabolomics
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A lipidome atlas in MS-DIAL 4
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Collision cross section calibrants for negative ion mode traveling wave ion mobility-mass spectrometry
inferredcites →https://doi.org/10.1039/c7cc04257dopenalex-snapshot
Collision cross section predictions using 2-dimensional molecular descriptors
inferredcites →https://doi.org/10.1039/d0an00198hopenalex-snapshot
Metabolite collision cross section prediction without energy-minimized structures
inferredcites →https://doi.org/10.1074/jbc.r110.200055openalex-snapshot
Drug Metabolite Profiling and Identification by High-resolution Mass Spectrometry
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DrugBank: a comprehensive resource for in silico drug discovery and exploration
inferredcites →https://doi.org/10.1101/2020.02.11.944900openalex-snapshot
MS-DIAL 4: accelerating lipidomics using an MS/MS, CCS, and retention time atlas
inferredcites →https://doi.org/10.1124/dmd.111.043117openalex-snapshot
Optimized Assays for Human UDP-Glucuronosyltransferase (UGT) Activities: Altered Alamethicin Concentration and Utility to Screen for UGT Inhibitors
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Conformation of Macromolecules in the Gas Phase: Use of Matrix-Assisted Laser Desorption Methods in Ion Chromatography
inferredcites →https://doi.org/10.1146/annurev.pharmtox.45.120403.100058openalex-snapshot
THE ROLE OF METABOLIC ACTIVATION IN DRUG-INDUCED HEPATOTOXICITY
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Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1186/s13321-016-0115-9openalex-snapshot
MetFrag relaunched: incorporating strategies beyond in silico fragmentation
inferredcites →https://doi.org/10.1186/s13321-018-0324-5openalex-snapshot
BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification
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What points at this work

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

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