Computational prediction of cytochrome P450 inhibition and induction
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- 資料種別
- 記事
- 著者標目
- 出版年月日等
- 2020-02
- 出版年（W3CDTF）
- 2020-02
- タイトル（掲載誌）
- Drug Metabolism and Pharmacokinetics
- 巻号年月日等（掲載誌）
- 35 1
- 掲載巻
- 35
- 掲載号
- 1
- 掲載ページ
- 30-44
- 掲載年月日（W3CDTF）
- 2020-02
- ISSN（掲載誌）
- 13474367
- 出版事項（掲載誌）
- Elsevier BV
- 対象利用者
- 一般
- DOI
- 10.1016/j.dmpk.2019.11.006
- 作成日（W3CDTF）
- 2019-12-20
- 著作権情報
- https://www.elsevier.com/tdm/userlicense/1.0/https://www.elsevier.com/legal/tdmrep-license
- 関連情報（URI）
- 参照
- Advances in In silico Predictive Models for DDI Prediction: Implications and Practical Applications in Drug DiscoveryWITHDRAWN: Drugs that induce and inhibit cytochrome P450. A study with real-world evidencePredicting drug metabolism and pharmacokinetics features of in-house compounds by a hybrid machine-learning modelFeature importance of machine learning prediction models shows structurally active part and important physicochemical features in drug design
- 参照
- Greater Than the Sum of Its Parts: Combining Models for Useful ADMET PredictionImproved 3D-QSAR analyzes for the predictive toxicology of polybrominated diphenyl ethers with CoMFA/CoMSIA and DFTEvaluation of Computational Docking to Identify Pregnane X Receptor Agonists in the ToxCast DatabaseStructure-Based CoMFA As a Predictive Model - CYP2C9 Inhibitors As a Test CaseDietary Flavonoids Activate the Constitutive Androstane Receptor (CAR)A Virtual Screening Filter for Identification of Cytochrome P450 2C9 (CYP2C9) InhibitorsRegulation of Human CYP2C9 by the Constitutive Androstane Receptor: Discovery of a New Distal Binding SiteMolecular insights into the promiscuous interaction of human pregnane X receptor (hPXR) with diverse environmental chemicals and drug compoundsPhenytoin-induced alteration in the N -dechloroethylation of ifosfamide stereoisomersAdaptations for the Oxidation of Polycyclic Aromatic Hydrocarbons Exhibited by the Structure of Human P450 1A2Prediction of Cytochrome P450 3A4, 2D6, and 2C9 Inhibitors and Substrates by Using Support Vector MachinesTHE HUMAN CYP3A SUBFAMILY: PRACTICAL CONSIDERATIONS*Interindividual variations in human liver cytochrome P-450 enzymes involved in the oxidation of drugs, carcinogens and toxic chemicals: studies with liver microsomes of 30 Japanese and 30 Caucasians.Three-dimensional quantitative structure-activity relationship for inhibitors of cytochrome P4502C9.Three-Dimensional Quantitative Structure–Activity Relationship Analysis for Human Pregnane X Receptor for the Prediction of CYP3A4 Induction in Human Hepatocytes: Structure-Based Comparative Molecular Field AnalysisCytochrome P450 and Chemical ToxicologyKOHONEN MAPS FOR PREDICTION OF BINDING TO HUMAN CYTOCHROME P450 3A4Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR modelsComparative QSAR Studies of CYP1A2 Inhibitor Flavonoids Using 2D and 3D DescriptorsPhenobarbital Indirectly Activates the Constitutive Active Androstane Receptor (CAR) by Inhibition of Epidermal Growth Factor Receptor SignalingNuclear receptors CAR and PXR in the regulation of hepatic metabolismIdentification of Novel Activators of Constitutive Androstane Receptor from FDA-Approved Drugs by Integrated Computational and Biological ApproachesMolecular docking simulations and GRID-independent molecular descriptor (GRIND) analysis to probe stereoselective interactions of CYP3A4 inhibitorsIntegrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent InhibitionIntegrated structure- and ligand-based<i>in silico</i>approach to predict inhibition of cytochrome P450 2D6Three- and Four-Dimensional-Quantitative Structure Activity Relationship (3D/4D-QSAR) Analyses of CYP2C9 InhibitorsPrecise prediction of activators for the human constitutive androstane receptor using structure-based three-dimensional quantitative structure–activity relationship methodsChemical activation of estrogen and aryl hydrocarbon receptor signaling pathways and their interaction in toxicology and metabolismInhibition of Cytochromes P450 by Antifungal Imidazole DerivativesPredictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening DataForecasting CYP2D6 and CYP3A4 Risk with a Global/Local Fusion Model of CYP450 InhibitionClassification of Cytochrome P450 1A2 Inhibitors and Noninhibitors Based on Deep Belief NetworkA Rapid Computational Filter for Cytochrome P450 1A2 Inhibition Potential of Compound LibrariesOptimizing QSAR Models for Predicting Ligand Binding to the Drug‐Metabolizing Cytochrome P450 Isoenzyme CYP2D6Dephosphorylation of Threonine 38 Is Required for Nuclear Translocation and Activation of Human Xenobiotic Receptor CAR (NR1I3)Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined ClassifiersDocking-based three-dimensional quantitative structure–activity relationship (3D-QSAR) predicts binding affinities to aryl hydrocarbon receptor for polychlorinated dibenzodioxins, dibenzofurans, and biphenylsThree- and Four-Dimensional Quantitative Structure Activity Relationship Analyses of Cytochrome P-450 3A4 InhibitorsStructure-Dependent Activity of Phthalate Esters and Phthalate Monoesters Binding to Human Constitutive Androstane ReceptorTrainable structure–activity relationship model for virtual screening of CYP3A4 inhibitionPharmacogenomics: Translating Functional Genomics into Rational TherapeuticsQSAR Analysis of the Inhibition of Recombinant CYP 3A4 Activity by Structurally Diverse Compounds Using a Genetic Algorithm-Combined Partial Least Squares MethodRecursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the DatasetHuman Cytochrome P450 Enzymes: A Status Report Summarizing Their Reactions, Substrates, Inducers, and InhibitorsCytochromes P450 and experimental models of drug metabolismA QSAR evaluation of Ah receptor binding of halogenated aromatic xenobiotics.Establishment of In Silico Prediction Models for CYP3A4 and CYP2B6 Induction in Human Hepatocytes by Multiple Regression Analysis Using Azole CompoundsTwo-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug DiscoveryQSAR model for human pregnane X receptor (PXR) binding: Screening of environmental chemicals and correlations with genotoxicity, endocrine disruption and teratogenicityQSAR modelling of a large imbalanced aryl hydrocarbon activation dataset by rational and random sampling and screening of 80,086 REACH pre-registered and/or registered substancesQuantitative Structure-Activity Relationships (QSAR) Study of Flavonoid Derivatives for Inhibition of Cytochrome P450 1A2Classification of Cytochrome P450 Inhibitors with Respect to Binding Free Energy and pIC<sub>50</sub>Using Common Molecular DescriptorsComparison of levels of several human microsomal cytochrome P-450 enzymes and epoxide hydrolase in normal and disease states using immunochemical analysis of surgical liver samples.Quinolone antibacterial agents: relationship between structure and in vitro inhibition of the human cytochrome P450 isoform CYP1A2.Identification and Validation of Novel Human Pregnane X Receptor Activators among Prescribed Drugs via Ligand-Based Virtual ScreeningIn Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weighted<i>k</i>-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus NoninhibitorsClassification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning TechniquesValidation of Model of Cytochrome P450 2D6: An in Silico Tool for Predicting Metabolism and InhibitionQSAR Modeling of in Vitro Inhibition of Cytochrome P450 3A4*The Nuclear Orphan Receptor CAR-Retinoid X Receptor Heterodimer Activates the Phenobarbital-Responsive Enhancer Module of the <i>CYP2B</i> GeneIn silico tools to aid risk assessment of endocrine disrupting chemicalsQSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D DescriptorsDevelopment of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like moleculesDevelopment of pharmacophore-based classification model for activators of constitutive androstane receptorPredicting Activation of the Promiscuous Human Pregnane X Receptor by Pharmacophore Ensemble/Support Vector Machine ApproachModeling and synthesis of novel tight-binding inhibitors of cytochrome P450 2C9Quantitative Structure–Activity Relationships Study on the Ah Receptor Binding Affinities of Polybrominated Diphenyl Ethers Using a Support Vector MachineGeneration of a Set of Simple, Interpretable ADMET Rules of ThumbClassification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning TechniquesMibefradil but not isradipine substantially elevates the plasma concentrations of the CYP3A4 substrate triazolam*1Predictive models for identifying the binding activity of structurally diverse chemicals to human pregnane X receptorA Ligand-Based Approach to Understanding Selectivity of Nuclear Hormone Receptors PXR, CAR, FXR, LXRα, and LXRβIN SILICO AND IN VITRO SCREENING FOR INHIBITION OF CYTOCHROME P450 CYP3A4 BY COMEDICATIONS COMMONLY USED BY PATIENTS WITH CANCERComparative QSAR Analyses of Competitive CYP2C9 Inhibitors using Three‐Dimensional Molecular DescriptorsWhichCyp: prediction of cytochromes P450 inhibitionClassification models for CYP450 3A4 inhibitors and non-inhibitorsDevelopment of CYP3A4 Inhibition Models: Comparisons of Machine-Learning Techniques and Molecular DescriptorsMechanisms of cytochrome P450 inductionA fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound librariesPrediction of Human Drug Metabolizing Enzyme InductionMetabolism of FK506, a potent immunosuppressive agent, by cytochrome P450 3A enzymes in rat, dog and human liver microsomesMachine Learning Methods and Docking for Predicting Human Pregnane X Receptor ActivationCharacterization of human cytochrome P450 induction by pesticidesHybrid Scoring and Classification Approaches to Predict Human Pregnane X Receptor ActivatorsPredictive Three-Dimensional Quantitative Structure−Activity Relationship of Cytochrome P450 1A2 InhibitorsTriazolam is ineffective in patients taking rifampinWithdrawal of Posicor From MarketClassification of Human Pregnane X Receptor (hPXR) Activators and Non-Activators by Machine Learning Techniques: A Multifaceted ApproachCrystal Structure of Human Cytochrome P450 2D6Challenges Predicting Ligand-Receptor Interactions of Promiscuous Proteins: The Nuclear Receptor PXRComparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniquesThe Identification of Ligand Features Essential for PXR Activation by Pharmacophore ModelingIn silico identification of human pregnane X receptor activators from molecular descriptors by machine learning approachesOrphan nuclear receptor-mediated xenobiotic regulation in drug metabolismStructure-Related Inhibition of Human Hepatic Caffeine N3-Demethylation by Naturally Occurring FlavonoidsHuman Pregnane X Receptor Antagonists and Agonists Define Molecular Requirements for Different Binding SitesAttenuating pregnane X receptor (PXR) activation: A molecular modelling approachA neural network based virtual screening of cytochrome P450 3A4 inhibitorsConformer- and Alignment-Independent Model for Predicting Structurally Diverse Competitive CYP2C9 InhibitorsPrediction of Human Cytochrome P450 Inhibition Using Support Vector MachinesUse of the nuclear receptor PXR to predict drug interactions<i>In silico</i> prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning methodUse of Robust Classification Techniques for the Prediction of Human Cytochrome P450 2D6 InhibitionIn Silico Prediction of hPXR Activators Using Structure-Based Pharmacophore ModelingBuilding a Three-Dimensional Model of CYP2C9 Inhibition Using the Autocorrelator: An Autonomous Model GeneratorDiscriminant and quantitative PLS analysis of competitive CYP2C9 inhibitors versus non-inhibitors using alignment independent GRIND descriptorsPharmacogeneticsInhibition and induction of human cytochrome P450 (CYP) enzymesA 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine seriesPredictive Model for Identifying Potential CYP2D6 InhibitorsUtility of protein structures in overcoming ADMET-related issues of drug-like compoundsEnsemble Methods for Classification in CheminformaticsComputational Prediction of Binding Affinity for CYP1A2-Ligand Complexes Using Empirical Free Energy CalculationsMolecular docking, molecular dynamics simulation, and structure-based 3D-QSAR studies on the aryl hydrocarbon receptor agonistic activity of hydroxylated polychlorinated biphenylsRegulation of Multidrug Resistance-associated Protein 2 (ABCC2) by the Nuclear Receptors Pregnane X Receptor, Farnesoid X-activated Receptor, and Constitutive Androstane ReceptorAbsorption, Distribution, Metabolism, Excretion, and Toxicity Evaluation in Drug Discovery. 14. Prediction of Human Pregnane X Receptor Activators by Using Naive Bayesian Classification TechniqueA support vector machine approach to classify human cytochrome P450 3A4 inhibitorsEstrogen Activation of the Nuclear Orphan Receptor CAR (Constitutive Active Receptor) in Induction of the Mouse<i>Cyp2b10</i>GeneClassification of Cytochrome P<sub>450</sub> Activities Using Machine Learning MethodsThe human orphan nuclear receptor PXR is activated by compounds that regulate CYP3A4 gene expression and cause drug interactions.Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR ModelsInhibition of cytochrome P450 enzymes and biochemical aspects of mechanism-based inactivation (MBI)In Silico Prediction of Pregnane X Receptor Activators by Machine Learning ApproacheAn improved large-scale prediction model of CYP1A2 inhibitors by using combined fragment descriptorsPharmacokinetic Interactions with RifampicinA comparison of different QSAR approaches to modeling CYP450 1A2 inhibitionQSAR of cytochrome inhibitorsGENERATION AND VALIDATION OF RAPID COMPUTATIONAL FILTERS FOR CYP2D6 AND CYP3A4Computational and<i>in vitro</i>studies on the inhibitory effects of herbal compounds on human cytochrome P450 1A2Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank AggregationQuantitative structure–activity relationships for estimating the aryl hydrocarbon receptor binding affinities of resveratrol derivatives and the antioxidant activities of hydroxystilbenesIN SILICO PREDICTION OF DRUG BINDING TO CYP2D6: IDENTIFICATION OF A NEW METABOLITE OF METOCLOPRAMIDEDevelopment of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studiesComputational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and MechanismsCompetitive CYP2C9 Inhibitors: Enzyme Inhibition Studies, Protein Homology Modeling, and Three-Dimensional Quantitative Structure-Activity Relationship AnalysisThe Phenobarbital Response Enhancer Module in the Human Bilirubin Udp–Glucuronosyltransferase Ugt1a1 Gene and Regulation by the Nuclear Receptor CarPrediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural NetworkDevelopment and Validation of an In Silico P450 Profiler Based on Pharmacophore ModelsTranscriptional Regulation of the Human CYP3A4Gene by the Constitutive Androstane ReceptorInsights into Ligand-Elicited Activation of Human Constitutive Androstane Receptor Based on Novel Agonists and Three-Dimensional Quantitative Structure−Activity RelationshipIdentification of optimum computational protocols for modeling the aryl hydrocarbon receptor (AHR) and its interaction with ligandsA Refined 3-Dimensional QSAR of Cytochrome P450 2C9: Computational Predictions of Drug InteractionsThe Human Cytochrome P450 (CYP) Allele Nomenclature website: a peer-reviewed database of CYP variants and their associated effectsXenobiotic-Activated Receptors: From Transcription to Drug Metabolism to DiseasePrediction of Small‐Molecule Binding to Cytochrome P450 3A4: Flexible Docking Combined with Multidimensional QSARQSAR Modelling of CYP3A4 Inhibition as a Screening Tool in the Context of DrugDrug Interaction StudiesThe Repressed Nuclear Receptor CAR Responds to Phenobarbital in Activating the Human CYP2B6 GeneThe Nuclear Pregnane X Receptor: A Key Regulator of Xenobiotic MetabolismDocking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)The computational model to predict accurately inhibitory activity for inhibitors towardsCYP3A4Predicting Rat and Human Pregnane X Receptor Activators Using Bayesian Classification ModelsInsight into the effects of chiral isomers quinidine and quinine on CYP2D6 inhibitionPredicting undesirable drug interactions with promiscuous proteins in silicoA Pharmacophore for Human Pregnane X Receptor LigandsRule-Based Prediction Models of Cytochrome P450 InhibitionDrug Metabolism and Variability among Patients in Drug ResponseComputational Models for Predicting Interactions with Cytochrome p450 EnzymeThe Pregnane X Receptor: A Promiscuous Xenobiotic Receptor That Has Diverged during EvolutionAccess Path to the Ligand Binding Pocket May Play a Role in Xenobiotics Selection by AhRA Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 IsoformsComputational Approaches That Predict Metabolic Intermediate Complex Formation with CYP3A4 (+b5)Multivariate modeling of cytochrome P450 3A4 inhibitionThree-dimensional quantitative structure-activity relationship and docking studies in a series of anthocyanin derivatives as cytochrome P450 3A4 inhibitorsQSAR development and profiling of 72,524 REACH substances for PXR activation and CYP3A4 inductionThree and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitorsStructure-Activity Relationship Modeling for Predicting Interactions with Pregnane X Receptor by Recursive PartitioningThree-dimensional Quantitative Structure–Activity Relationship Analysis of Inhibitors of Human and Rat Cytochrome P4503A EnzymesNovel Cell-based Reporter Assay System Using Epitope-tagged Protein for the Identification of Agonistic Ligands of Constitutive Androstane Receptor (CAR)<italic>In silico</italic> study on the inhibitory interaction of drugs with wild-type CYP2D6.1 and the natural variant CYP2D6.17
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- NII論文ID
- 50014558569