Predicting in vivo drug interactions from in vitro drug discovery data. - Wikidata - awgldk - TriplyDB

Predicting in vivo drug interactions from in vitro drug discovery data.

Predicting in vivo drug interactions from in vitro drug discovery data.

http://www.wikidata.org/entity/Q31011412

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Investigating the structural plasticity of a cytochrome P450: three-dimensional structures of P450 EryK and binding to its physiological substrate.Developments in renal pharmacogenomics and applications in chronic kidney disease Double electron-electron resonance shows cytochrome P450cam undergoes a conformational change in solution upon binding substrate Optimized S -Trityl- l -cysteine-Based Inhibitors of Kinesin Spindle Protein with Potent in Vivo Antitumor Activity in Lung Cancer Xenograft Models Drug-drug interactions and QT prolongation as a commonly assessed cardiac effect - comprehensive overview of clinical trials Substrate tunnels in enzymes: structure-function relationships and computational methodology Structure-activity relationship and substrate-dependent phenomena in effects of ginsenosides on activities of drug-metabolizing P450 enzymes Identification, replication, and functional fine-mapping of expression quantitative trait loci in primary human liver tissue Literature based drug interaction prediction with clinical assessment using electronic medical records: novel myopathy associated drug interactions Molecular dynamics of CYP2D6 polymorphisms in the absence and presence of a mechanism-based inactivator reveals changes in local flexibility and dominant substrate access channels Linear Interaction Energy Based Prediction of Cytochrome P450 1A2 Binding Affinities with Reliability Estimation High-yield hydrogen production from biomass by in vitro metabolic engineering: Mixed sugars coutilization and kinetic modeling Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms Advances in Nuclear Magnetic Resonance for Drug Discovery.Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structures A novel anti-HIV active integrase inhibitor with a favorable in vitro cytochrome P450 and uridine 5'-diphospho-glucuronosyltransferase metabolism profile.Contributions of human enzymes in carcinogen metabolism How to report and discuss ADME data in medicinal chemistry publications: in vitro data or in vivo extrapolations?Use of simple docking methods to screen a virtual library for heteroactivators of cytochrome P450 2C9.Development of a fluorescence-based, ultra high-throughput screening platform for nanoliter-scale cytochrome p450 microarrays.Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries.Bosentan and Rifampin Interactions Modulate Influx Transporter and Cytochrome P450 Expression and Activities in Primary Human Hepatocytes.Oxidation of the endogenous cannabinoid arachidonoyl ethanolamide by the cytochrome P450 monooxygenases: physiological and pharmacological implications.Potent inhibition of alcohol self-administration in alcohol-preferring rats by a κ-opioid receptor antagonist Gender dimorphic formation of mouse Mallory-Denk bodies and the role of xenobiotic metabolism and oxidative stress Simulation of metabolism-based herb-drug interaction: towards safe and efficacious use of NIPRD-AM1 Profiling of a prescription drug library for potential renal drug-drug interactions mediated by the organic cation transporter 2 Building a tiered approach to in vitro predictive toxicity screening: a focus on assays with in vivo relevance.The mibefradil derivative NNC55-0396, a specific T-type calcium channel antagonist, exhibits less CYP3A4 inhibition than mibefradil.Machine learning-based prediction of drug-drug interactions by integrating drug phenotypic, therapeutic, chemical, and genomic properties Sandwich-cultured hepatocytes: utility for in vitro exploration of hepatobiliary drug disposition and drug-induced hepatotoxicity.Targeting aldehyde dehydrogenase 2: new therapeutic opportunities.Pregnane X receptor-mediated induction of Cyp3a by black cohosh.Analysis of heterotropic cooperativity in cytochrome P450 3A4 using alpha-naphthoflavone and testosterone.Pharmacoepidemiologic and in vitro evaluation of potential drug-drug interactions of sulfonylureas with fibrates and statins Computer-aided retrometabolic drug design: soft drugs.A high-throughput inhibition screening of major human cytochrome P450 enzymes using an in vitro cocktail and liquid chromatography-tandem mass spectrometry.Novel DNA sequence variations of cytochrome P450 genes in the Han Chinese population.The effect of gut microbiota on drug metabolism.

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P2860

Predicting in vivo drug interactions from in vitro drug discovery data.

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Nature Reviews Drug Discovery

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Predicting in vivo drug interactions from in vitro drug discovery data.

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Larry C Wienkers

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Timothy G Heath

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P2860

Relationship between the inhibition constant (K1) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction

Timing of new black box warnings and withdrawals for prescription medications

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

Incidence of adverse drug reactions in hospitalized patients: a meta-analysis of prospective studies

Inhibition-based metabolic drug-drug interactions: predictions from in vitro data.

Impact of nonspecific binding to microsomes and phospholipid on the inhibition of cytochrome P4502D6: implications for relating in vitro inhibition data to in vivo drug interactions.

Quantitative prediction of in vivo drug clearance and drug interactions from in vitro data on metabolism, together with binding and transport.

The safety of newly approved medicines: do recent market removals mean there is a problem?

Pharmacokinetics and metabolism in early drug discovery.

The structure of human cytochrome P450 2C9 complexed with flurbiprofen at 2.0-A resolution.

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10.1038/NRD1851

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