Modeling chemical interaction profiles: II. Molecular docking, spectral data-activity relationship, and structure-activity relationship models for potent and weak inhibitors of cytochrome P450 CYP3A4 isozyme (Q34197425)

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scientific article published on 15 March 2012

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English	Modeling chemical interaction profiles: II. Molecular docking, spectral data-activity relationship, and structure-activity relationship models for potent and weak inhibitors of cytochrome P450 CYP3A4 isozyme	scientific article published on 15 March 2012

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scholarly article

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Europe PubMed Central

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http://europepmc.org/abstract/PMC/6268819

Modeling chemical interaction profiles: II. Molecular docking, spectral data-activity relationship, and structure-activity relationship models for potent and weak inhibitors of cytochrome P450 CYP3A4 isozyme (English)

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Europe PubMed Central

1 July 2019

http://europepmc.org/abstract/PMC/6268819

10

object named as

Weida Tong

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Bruce A. Fowler

11

object named as

Bruce A Fowler

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author name string

Yunfeng Tie

1

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http://europepmc.org/abstract/PMC/6268819

Brooks McPhail

2

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http://europepmc.org/abstract/PMC/6268819

Huixiao Hong

3

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http://europepmc.org/abstract/PMC/6268819

Bruce A Pearce

4

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Laura K Schnackenberg

5

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http://europepmc.org/abstract/PMC/6268819

Weigong Ge

6

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http://europepmc.org/abstract/PMC/6268819

Dan A Buzatu

7

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Jon G Wilkes

8

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James C Fuscoe

9

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Richard D Beger

12

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Eugene Demchuk

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15 March 2012

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17

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Europe PubMed Central

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http://europepmc.org/abstract/PMC/6268819

3

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3407-3460

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Creative Commons Attribution 4.0 International

15 March 2012

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0 references

Development of cancer chemopreventive agents: oltipraz as a paradigm

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Effect of inhibitor depletion on inhibitory potency: tight binding inhibition of CYP3A by clotrimazole

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FDA evaluations using in vitro metabolism to predict and interpret in vivo metabolic drug-drug interactions: impact on labeling.

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Pharmacokinetic-pharmacodynamic consequences and clinical relevance of cytochrome P450 3A4 inhibition

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Effects of the antifungal agents on oxidative drug metabolism: clinical relevance

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Prognostic modelling with logistic regression analysis: a comparison of selection and estimation methods in small data sets.

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An in vitro model for predicting in vivo inhibition of cytochrome P450 3A4 by metabolic intermediate complex formation.

1 reference

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Determination of clemastine in human plasma by gas chromatography with nitrogen-phosphorus detection

1 reference

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Bioequivalence evaluation of lansoprazole 30-mg capsules (Lanfast and Lanzor) in healthy volunteers

1 reference

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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Inhibition of drug metabolism in human liver microsomes by nizatidine, cimetidine and omeprazole

1 reference

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Cytochromes P450 and metabolism of xenobiotics

1 reference

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Multisite kinetic models for CYP3A4: simultaneous activation and inhibition of diazepam and testosterone metabolism.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

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Inhibition of cytochromes P450 by antifungal imidazole derivatives

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

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Isoniazid is a mechanism-based inhibitor of cytochrome P450 1A2, 2A6, 2C19 and 3A4 isoforms in human liver microsomes

1 reference

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Induction or inhibition: the complexity of cytochrome P450 enzymes and their impact on drug interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Comparative structural connectivity spectra analysis (CoSCoSA) models of steroids binding to the aromatase enzyme.

1 reference

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12 December 2020

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Diclofenac-induced inactivation of CYP3A4 and its stimulation by quinidine

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Kinetic analysis for multiple substrate interaction at the active site of cytochrome P450.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Quercetin significantly decreased cyclosporin oral bioavailability in pigs and rats

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Quinidine and haloperidol as modifiers of CYP3A4 activity: multisite kinetic model approach

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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The roles of cytochrome b5 in cytochrome P450 reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Combining NMR spectral and structural data to form models of polychlorinated dibenzodioxins, dibenzofurans, and biphenyls binding to the AhR.

1 reference

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Decision forest: combining the predictions of multiple independent decision tree models

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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The CYP3A4*1B variant is related to the onset of puberty, a known risk factor for the development of breast cancer

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Identification of the Cytochrome P450 Enzymes Involved in theN-Oxidation of Voriconazole

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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The conduct of in vitro and in vivo drug-drug interaction studies: a Pharmaceutical Research and Manufacturers of America (PhRMA) perspective.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Factors affecting the clinical development of cytochrome p450 3A substrates

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Multisite kinetic analysis of interactions between prototypical CYP3A4 subgroup substrates: midazolam, testosterone, and nifedipine

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Effects of imidazole derivatives on cytochromes P450 from human hepatocytes in primary culture

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Membrane properties induced by anionic phospholipids and phosphatidylethanolamine are critical for the membrane binding and catalytic activity of human cytochrome P450 3A4.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Clinical pharmacokinetics of quinupristin/dalfopristin

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Therapeutic drug monitoring of lopinavir/ritonavir given alone or with a non-nucleoside reverse transcriptase inhibitor

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

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Potential for drug interactions involving cytochromes P450 2D6 and 3A4 on general adult psychiatric and functional elderly psychiatric wards.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Discriminant function analyses of liver-specific carcinogens

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-A resolution

1 reference

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12 December 2020

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CYP3A4, CYP3A5, and CYP3A43 genotypes and haplotypes in the etiology and severity of prostate cancer

1 reference

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Modelling atypical CYP3A4 kinetics: principles and pragmatism

1 reference

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12 December 2020

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Mechanism-based inhibition of cytochrome P450 3A4 by therapeutic drugs.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Multivariate modeling of cytochrome P450 3A4 inhibition

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Development of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

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Potential role for human cytochrome P450 3A4 in estradiol homeostasis

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Non-Michaelis-Menten kinetics in cytochrome P450-catalyzed reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated screening with confirmation of mechanism-based inactivation of CYP3A4, CYP2C9, CYP2C19, CYP2D6, and CYP1A2 in pooled human liver microsomes

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Comparative pharmacokinetics of two tablet formulations of Losartan: bioequivalence assessment

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effect of micafungin on cytochrome P450 3A4 and multidrug resistance protein 1 activities, and its comparison with azole antifungal drugs.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Prediction of cytochrome P450 3A4, 2D6, and 2C9 inhibitors and substrates by using support vector machines.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Cytochrome P450-mediated metabolism of estrogens and its regulation in human.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effect of antifungal drugs on cytochrome P450 (CYP) 2C9, CYP2C19, and CYP3A4 activities in human liver microsomes

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The utility of in vitro cytochrome P450 inhibition data in the prediction of drug-drug interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

An in silico ensemble method for lead discovery: decision forest

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Overriding of drug safety alerts in computerized physician order entry

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The human intestinal cytochrome P450 "pie".

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

High concordance of drug-induced human hepatotoxicity with in vitro cytotoxicity measured in a novel cell-based model using high content screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Polypharmacy as a risk factor for adverse drug reactions in geriatric nursing home residents

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The steroid hormone biosynthesis pathway as a target for endocrine-disrupting chemicals.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Why is it challenging to predict intestinal drug absorption and oral bioavailability in human using rat model.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structural basis for ligand promiscuity in cytochrome P450 3A4.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

QSAR modeling of in vitro inhibition of cytochrome P450 3A4.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Escalating polypharmacy.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Drug interaction studies: study design, data analysis, and implications for dosing and labeling

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

In Silico Prediction of Cytochrome P450 2D6 and 3A4 Inhibition Using Gaussian Kernel Weightedk-Nearest Neighbor and Extended Connectivity Fingerprints, Including Structural Fragment Analysis of Inhibitors versus Noninhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of the effects of hydrophilic organic solvents on CYP3A-mediated drug-drug interaction in vitro.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Does metronidazole interact with CYP3A substrates by inhibiting their metabolism through this metabolic pathway? Or should other mechanisms be considered?

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

ADME evaluation in drug discovery. 6. Can oral bioavailability in humans be effectively predicted by simple molecular property-based rules?

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mechanism-based inactivation of cytochrome P450 enzymes: chemical mechanisms, structure-activity relationships and relationship to clinical drug-drug interactions and idiosyncratic adverse drug reactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Polychlorinated biphenyl (PCB) induction of CYP3A4 enzyme activity in healthy Faroese adults.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The effect of cytochrome P450 metabolism on drug response, interactions, and adverse effects.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effect of high-dose metronidazole on pharmacokinetics of oral budesonide and vice versa: a double drug interaction study

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mechanism-based inactivation of human cytochromes p450s: experimental characterization, reactive intermediates, and clinical implications

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Cytochrome p450 and chemical toxicology

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Application of CYP3A4 in vitro data to predict clinical drug-drug interactions; predictions of compounds as objects of interaction

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular modelling of human CYP2D6 and molecular docking of a series of ajmalicine- and quinidine-like inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Drugs behave as substrates, inhibitors and inducers of human cytochrome P450 3A4.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Cellular imaging predictions of clinical drug-induced liver injury

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Mold(2), molecular descriptors from 2D structures for chemoinformatics and toxicoinformatics

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Inhibition and induction of human cytochrome P450 enzymes: current status

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Multiple substrate binding by cytochrome P450 3A4: estimation of the number of bound substrate molecules.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automated liquid-liquid extraction based on 96-well plate format in conjunction with ultra-performance liquid chromatography tandem mass spectrometry (UPLC-MS/MS) for the quantitation of methoxsalen in human plasma

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Clinically relevant pharmacokinetic drug interactions with second-generation antidepressants: an update

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Adverse drug reactions in patients with cardiovascular disease

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The CYP3A4*18 genotype in the cytochrome P450 3A4 gene, a rapid metabolizer of sex steroids, is associated with low bone mineral density

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Classification models for CYP450 3A4 inhibitors and non-inhibitors.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Overrides of medication alerts in ambulatory care

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Flexible structure of cytochrome P450: promiscuity of ligand binding in the CYP3A4 heme pocket.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The urban elderly in the United States: health status and the environment

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

EaMEAD: Activation energy prediction of cytochrome P450 mediated metabolism with effective atomic descriptors.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Differential inhibition of individual human liver cytochromes P-450 by cimetidine

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Drug safety alert generation and overriding in a large Dutch university medical centre.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Classification of cytochrome P450 inhibitors with respect to binding free energy and pIC50 using common molecular descriptors.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The effects of pummelo juice on pharmacokinetics of sildenafil in healthy adult male Jordanian volunteers.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Physiologically based pharmacokinetic model of mechanism-based inhibition of CYP3A by clarithromycin

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Simultaneous determination of irbesartan and hydrochlorothiazide in human plasma using HPLC coupled with tandem mass spectrometry: Application to bioequivalence studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Application of cytochrome P450 drug interaction screening in drug discovery

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Ligand-protein cross-docking with water molecules

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

IC50-based approaches as an alternative method for assessment of time-dependent inhibition of CYP3A4.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effects of oral clotrimazole troches on the pharmacokinetics of oral and intravenous midazolam

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

CYP3A4-Mediated oxygenation versus dehydrogenation of raloxifene

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Flexibility of human cytochrome P450 enzymes: molecular dynamics and spectroscopy reveal important function-related variations.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Trainable structure-activity relationship model for virtual screening of CYP3A4 inhibition.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Grading the Severity of Drug-Drug Interactions in the Intensive Care Unit: A Comparison Between Clinician Assessment and Proprietary Database Severity Rankings

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Critical analysis of literature on low-dose synergy for use in screening chemical mixtures for risk assessment

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Assessment of cytochrome p450 enzyme inhibition and inactivation in drug discovery and development

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Contradictions in contraindications for drug-drug interactions

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of contraindicated drug-drug interaction alerts in a hospital setting

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Steroid regulation of drug-metabolizing cytochromes P450.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular docking with ligand attached water molecules.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

In silico modeling of p450 substrates, inhibitors, activators, and inducers

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Classification of cytochrome P450 inhibitors and noninhibitors using combined classifiers

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Electronic drug interaction alerts in ambulatory care: the value and acceptance of high-value alerts in US medical practices as assessed by an expert clinical panel

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Enhancing prescription drug innovation and adoption

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Docking performance of fragments and druglike compounds.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Modeling chemical interaction profiles: I. Spectral data-activity relationship and structure-activity relationship models for inhibitors and non-inhibitors of cytochrome P450 CYP3A4 and CYP2D6 isozymes

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Pharmacokinetics of ketoconazole administered intravenously to dogs and orally as tablet and solution to humans and dogs

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

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

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Metabolic Interactions Among Environmental Chemicals and Drugs

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

CO binding kinetics of human cytochrome P450 3A4. Specific interaction of substrates with kinetically distinguishable conformers.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Steady state kinetics of a fatty alcohol-based slow-release nifedipine for once a day application

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Growth hormone treatment increases cytochrome P450-mediated antipyrine clearance in man

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The Protein Data Bank: a computer-based archival file for macromolecular structures

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Scoring noncovalent protein-ligand interactions: a continuous differentiable function tuned to compute binding affinities

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Automatic identification and representation of protein binding sites for molecular docking

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Drug-drug interactions: effect of quinidine on nifedipine binding to human cytochrome P450 3A4

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Effect of cell density and epidermal growth factor on the inducible expression of CYP3A and CYP1A genes in human hepatocytes in primary culture

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Progesterone and testosterone hydroxylation by cytochromes P450 2C19, 2C9, and 3A4 in human liver microsomes

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Evaluation of atypical cytochrome P450 kinetics with two-substrate models: evidence that multiple substrates can simultaneously bind to cytochrome P450 active sites

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Two-sided confidence intervals for the single proportion: comparison of seven methods

1 reference

https://pubmed.ncbi.nlm.nih.gov/22421793

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.3390/MOLECULES17033407

1 reference

Europe PubMed Central

1 July 2019

http://europepmc.org/abstract/PMC/6268819

1 reference

Europe PubMed Central

1 July 2019

http://europepmc.org/abstract/PMC/6268819

1 reference

Europe PubMed Central

1 July 2019

http://europepmc.org/abstract/PMC/6268819

ResearchGate publication ID

0 references

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