From known knowns to known unknowns: predicting in vivo drug metabolites (Q37810200)

23 August 2017

From known knowns to known unknowns: predicting in vivo drug metabolites (English)

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23 August 2017

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Olavi Pelkonen

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1

object named as

Olavi Pelkonen

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23 August 2017

Ari Tolonen

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PubMed ID

21083174

23 August 2017

Timo Korjamo

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3

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PubMed ID

21083174

23 August 2017

Hannu Raunio

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5

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23 August 2017

1 May 2009

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23 August 2017

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23 August 2017

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23 August 2017

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23 August 2017

393-414

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Prediction of drug metabolism and interactions on the basis of in vitro investigations.

23 August 2017

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21 January 2018

QSAR of cytochrome P450.

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On the interpretation and interpretability of quantitative structure-activity relationship models

21 January 2018

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Cytochrome p450 in silico: an integrative modeling approach.

21 January 2018

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Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs

21 January 2018

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Structural modelling of the human drug-metabolizing cytochromes P450.

21 January 2018

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Insights into drug metabolism by cytochromes P450 from modelling studies of CYP2D6-drug interactions.

21 January 2018

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Computational toxicology in drug development

21 January 2018

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Analytical tools and approaches for metabolite identification in early drug discovery

21 January 2018

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Analytical strategies for identifying drug metabolites

21 January 2018

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Liquid chromatography-mass spectrometry in in vitro drug metabolite screening.

21 January 2018

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Practical implications of some recent studies in electrospray ionization fundamentals

21 January 2018

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Liquid chromatography/atmospheric pressure ionization-mass spectrometry in drug metabolism studies.

21 January 2018

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LC/MS applications in drug development

21 January 2018

1 reference

Liquid chromatography/mass spectrometry in anabolic steroid analysis--optimization and comparison of three ionization techniques: electrospray ionization, atmospheric pressure chemical ionization and atmospheric pressure photoionization

21 January 2018

1 reference

Atmospheric pressure photoionization-mass spectrometry and atmospheric pressure chemical ionization-mass spectrometry of neurotransmitters.

21 January 2018

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Atmospheric pressure photoionization: an ionization method for liquid chromatography-mass spectrometry

21 January 2018

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Development of LC/MS/MS methods for cocktail dosed Caco-2 samples using atmospheric pressure photoionization and electrospray ionization

21 January 2018

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Advantages of atmospheric pressure photoionization mass spectrometry in support of drug discovery

21 January 2018

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Triple quadrupole linear ion trap mass spectrometer for the analysis of small molecules and macromolecules

21 January 2018

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A novel approach to perform metabolite screening during the quantitative LC-MS/MS analyses of in vitro metabolic stability samples using a hybrid triple-quadrupole linear ion trap mass spectrometer

21 January 2018

1 reference

The Orbitrap: a new mass spectrometer

21 January 2018

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Metabolite identification by data-dependent accurate mass spectrometric analysis at resolving power of 60,000 in external calibration mode using an LTQ/Orbitrap

21 January 2018

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Simultaneous measurement of drug metabolic stability and identification of metabolites using ion-trap mass spectrometry.

21 January 2018

1 reference

Atmospheric pressure ionization LC/MS/MS techniques for drug disposition studies

21 January 2018

1 reference

Tandem mass spectrometry in the study of fatty acids, bile acids, and steroids

21 January 2018

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Rapid screening and characterization of drug metabolites using a new quadrupole-linear ion trap mass spectrometer

21 January 2018

1 reference

Quantification and rapid metabolite identification in drug discovery using API time-of-flight LC/MS.

21 January 2018

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Increasing throughput and information content for in vitro drug metabolism experiments using ultra-performance liquid chromatography coupled to a quadrupole time-of-flight mass spectrometer

21 January 2018

1 reference

Fourier transform ion cyclotron resonance mass spectrometry: a primer

21 January 2018

1 reference

Detection and structural characterization of glutathione-trapped reactive metabolites using liquid chromatography-high-resolution mass spectrometry and mass defect filtering.

21 January 2018

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Accelerated throughput metabolic route screening in early drug discovery using high-resolution liquid chromatography/quadrupole time-of-flight mass spectrometry and automated data analysis

21 January 2018

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High-throughput, accurate mass liquid chromatography/tandem mass spectrometry on a quadrupole time-of-flight system as a 'first-line' approach for metabolite identification studies

21 January 2018

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On-line H/D exchange LC-MS strategy for structural elucidation of pharmaceutical impurities

21 January 2018

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21 January 2018

NMR in drug discovery

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Directly coupled HPLC-NMR and HPLC-MS approaches for the rapid characterisation of drug metabolites in urine: application to the human metabolism of naproxen

21 January 2018

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LC-NMR-MS in drug discovery

21 January 2018

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HPLC-SPE-NMR in pharmaceutical development: capabilities and applications

21 January 2018

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Online hyphenated liquid chromatography-nuclear magnetic resonance spectroscopy-mass spectrometry for drug metabolite and nature product analysis

21 January 2018

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Drug-protein adducts: an industry perspective on minimizing the potential for drug bioactivation in drug discovery and development

21 January 2018

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Principles of covalent binding of reactive metabolites and examples of activation of bis-electrophiles by conjugation

21 January 2018

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Future of toxicology-metabolic activation and drug design: challenges and opportunities in chemical toxicology

21 January 2018

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Future of toxicology--mechanisms of toxicity and drug safety: where do we go from here?

21 January 2018

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Applying mechanisms of chemical toxicity to predict drug safety

21 January 2018

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Detecting and characterizing reactive metabolites by liquid chromatography/tandem mass spectrometry

21 January 2018

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Dansyl glutathione as a trapping agent for the quantitative estimation and identification of reactive metabolites

21 January 2018

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The development of a higher throughput reactive intermediate screening assay incorporating micro-bore liquid chromatography-micro-electrospray ionization-tandem mass spectrometry and glutathione ethyl ester as an in vitro conjugating agent

21 January 2018

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Stable-isotope trapping and high-throughput screenings of reactive metabolites using the isotope MS signature

21 January 2018

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Rapid detection and characterization of minor reactive metabolites using stable-isotope trapping in combination with tandem mass spectrometry

21 January 2018

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Application of stable isotope labeled glutathione and rapid scanning mass spectrometers in detecting and characterizing reactive metabolites

21 January 2018

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Metabolic activation of fluoropyrrolidine dipeptidyl peptidase-IV inhibitors by rat liver microsomes

21 January 2018

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A quantitative high-throughput trapping assay as a measurement of potential for bioactivation

21 January 2018

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Cyanide trapping of iminium ion reactive intermediates followed by detection and structure identification using liquid chromatography-tandem mass spectrometry (LC-MS/MS).

21 January 2018

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Use of a trapping agent for simultaneous capturing and high-throughput screening of both "soft" and "hard" reactive metabolites.

21 January 2018

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Peptide-based in vitro assay for the detection of reactive metabolites

21 January 2018

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Mechanism-based inactivation of cytochrome P450 2B1 by 7-ethynylcoumarin: verification of apo-P450 adduction by electrospray ion trap mass spectrometry

21 January 2018

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The mechanism-based inactivation of human cytochrome P450 2B6 by phencyclidine

21 January 2018

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Electrospray ionization mass spectrometric analysis of intact cytochrome P450: identification of tienilic acid adducts to P450 2C9.

21 January 2018

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Mechanism-based inactivation of cytochromes P450 2E1 and 2E1 T303A by tert-butyl acetylenes: characterization of reactive intermediate adducts to the heme and apoprotein

21 January 2018

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Identification of 17-alpha-ethynylestradiol-modified active site peptides and glutathione conjugates formed during metabolism and inactivation of P450s 2B1 and 2B6.

21 January 2018

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Time-dependent inactivation of P450 3A4 by raloxifene: identification of Cys239 as the site of apoprotein alkylation.

21 January 2018

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Combined approach for high-throughput preparation and analysis of plasma samples from exposure studies.

21 January 2018

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Evaluation of 384-well formatted sample preparation technologies for regulated bioanalysis.

21 January 2018

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In vitro-in vivo extrapolation of hepatic clearance: biological tools, scaling factors, model assumptions and correct concentrations

21 January 2018

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Assaying protein unbound drugs using microdialysis techniques

21 January 2018

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Determination of human plasma protein binding of baicalin by ultrafiltration and high-performance liquid chromatography

21 January 2018

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New method for the simultaneous estimation of intrinsic hepatic clearance and protein binding by matrix inhibition

21 January 2018

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Validation of a rapid equilibrium dialysis approach for the measurement of plasma protein binding.

21 January 2018

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Cytochrome P450 in vitro reaction phenotyping: a re-evaluation of approaches used for P450 isoform identification

21 January 2018

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Identification of human cytochrome p450 isozymes involved in diphenhydramine N-demethylation.

21 January 2018

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Characterization of the cytochrome P450 enzymes and enzyme kinetic parameters for metabolism of BVT.2938 using different in vitro systems

21 January 2018

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Identification of the human cytochrome P450 enzymes involved in the in vitro biotransformation of lynestrenol and norethindrone

21 January 2018

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Identification of cytochrome P450 enzymes involved in the metabolism of the new designer drug 4'-methyl-alpha-pyrrolidinobutyrophenone

21 January 2018

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Isoform-selective probe substrates for in vitro studies of human UDP-glucuronosyltransferases

21 January 2018

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Identification of human UDP-glucuronosyltransferase isoform(s) responsible for the C-glucuronidation of phenylbutazone

21 January 2018

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Identification of human UDP-glucuronosyltransferases catalyzing hepatic 1alpha,25-dihydroxyvitamin D3 conjugation

21 January 2018

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Human extrahepatic cytochromes P450: function in xenobiotic metabolism and tissue-selective chemical toxicity in the respiratory and gastrointestinal tracts

21 January 2018

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Prediction of human pharmacokinetics--evaluation of methods for prediction of hepatic metabolic clearance

21 January 2018

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Comparison of in vitro preparations for semi-quantitative prediction of in vivo drug metabolism

21 January 2018

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Evaluation of fresh and cryopreserved hepatocytes as in vitro drug metabolism tools for the prediction of metabolic clearance

21 January 2018

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Substrate depletion approach for determining in vitro metabolic clearance: time dependencies in hepatocyte and microsomal incubations

21 January 2018

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Identification of the human enzymes involved in the oxidative metabolism of dasatinib: an effective approach for determining metabolite formation kinetics

21 January 2018

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Scaling factors for the extrapolation of in vivo metabolic drug clearance from in vitro data: reaching a consensus on values of human microsomal protein and hepatocellularity per gram of liver.

21 January 2018

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Simulation and prediction of in vivo drug metabolism in human populations from in vitro data

21 January 2018

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The influence of nonspecific microsomal binding on apparent intrinsic clearance, and its prediction from physicochemical properties.

21 January 2018

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Evidence for the bioactivation of zomepirac and tolmetin by an oxidative pathway: identification of glutathione adducts in vitro in human liver microsomes and in vivo in rats

21 January 2018

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Mechanism-based inhibition of cytochrome P450 enzymes: an evaluation of early decision making in vitro approaches and drug-drug interaction prediction methods

21 January 2018

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Oral first-pass elimination of midazolam involves both gastrointestinal and hepatic CYP3A-mediated metabolism.

21 January 2018

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Metabolism of prazosin in rat, dog, and human liver microsomes and cryopreserved rat and human hepatocytes and characterization of metabolites by liquid chromatography/tandem mass spectrometry

21 January 2018

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Impaired glutathione-conjugating capacity by cryopreserved human and rat hepatocytes

21 January 2018

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Metabolism and disposition of dasatinib after oral administration to humans

21 January 2018

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Biotransformation of [14C]dasatinib: in vitro studies in rat, monkey, and human and disposition after administration to rats and monkeys

21 January 2018

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Assessment of three human in vitro systems in the generation of major human excretory and circulating metabolites

21 January 2018

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Predicting circulating human metabolites: how good are we?

21 January 2018

1 reference

MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist

21 January 2018

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CYP2C9 structure-metabolism relationships: substrates, inhibitors, and metabolites

21 January 2018

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Predicting the oxidative metabolism of statins: an application of the MetaSite algorithm

21 January 2018

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State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications

21 January 2018

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Integration of knowledge-based metabolic predictions with liquid chromatography data-dependent tandem mass spectrometry for drug metabolism studies: application to studies on the biotransformation of indinavir

21 January 2018

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In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15.

21 January 2018

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Combined HPLC, NMR Spectroscopy, and Ion-Trap Mass Spectrometry with Application to the Detection and Characterization of Xenobiotic and Endogenous Metabolites in Human Urine

21 January 2018

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Mass directed peak selection, an efficient method of drug metabolite identification using directly coupled liquid chromatography–mass spectrometry–nuclear magnetic resonance spectroscopy

21 January 2018

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Timolol Metabolism in Human Liver Microsomes Is Mediated Principally by CYP2D6

21 January 2018

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Predictive value of animal models for human cytochrome P450 (CYP)-mediated metabolism: A comparative studyin vitro

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.4155/BIO.09.32

1 reference

23 August 2017

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PubMed ID

21083174