(Q34197425)

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

Bruce A. Fowler

11

object named as

Bruce A Fowler

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

author name string

Yunfeng Tie

1

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

Brooks McPhail

2

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1 July 2019

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

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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publication date

15 March 2012

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

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17

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Europe PubMed Central

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3

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Europe PubMed Central

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Europe PubMed Central

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Creative Commons Attribution 4.0 International

15 March 2012

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0 references

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Diclofenac-induced inactivation of CYP3A4 and its stimulation by quinidine

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

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Quercetin significantly decreased cyclosporin oral bioavailability in pigs and rats

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

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The roles of cytochrome b5 in cytochrome P450 reactions

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

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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

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

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

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

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Discriminant function analyses of liver-specific carcinogens

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1 reference

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1 reference

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

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

1 reference

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12 December 2020

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1 reference

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12 December 2020

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Overriding of drug safety alerts in computerized physician order entry

1 reference

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12 December 2020

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The human intestinal cytochrome P450 "pie".

1 reference

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1 reference

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12 December 2020

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

1 reference

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12 December 2020

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

1 reference

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

1 reference

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1 reference

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12 December 2020

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Structural basis for ligand promiscuity in cytochrome P450 3A4.

1 reference

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

12 December 2020

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

1 reference

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

12 December 2020

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Escalating polypharmacy.

1 reference

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12 December 2020

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1 reference

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12 December 2020

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1 reference

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

1 reference

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12 December 2020

based on heuristic

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

1 reference

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12 December 2020

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

1 reference

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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

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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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