AIMC Topic: Cytochrome P-450 CYP3A Inhibitors

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Evaluation of machine learning models for cytochrome P450 3A4, 2D6, and 2C9 inhibition.

Journal of applied toxicology : JAT Mar 27, 2024
Cytochrome P450 (CYP) enzymes are involved in the metabolism of approximately 75% of marketed drugs. Inhibition of the major drug-metabolizing P450s could alter drug metabolism and lead to undesirable drug-drug interactions. Therefore, it is of great...
Cytochrome P-450 CYP3A Inhibitors Machine Learning Cytochrome P-450 CYP2C9 Algorithms Cytochrome P-450 CYP3A Computer Simulation Cytochrome P-450 CYP2C9 Inhibitors Deep Learning Cytochrome P-450 CYP2D6 Inhibitors Humans Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 CYP2D6
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An Uncertainty-Guided Deep Learning Method Facilitates Rapid Screening of CYP3A4 Inhibitors.

Journal of chemical information and modeling Dec 6, 2023
Cytochrome P450 3A4 (CYP3A4), a prominent member of the P450 enzyme superfamily, plays a crucial role in metabolizing various xenobiotics, including over 50% of clinically significant drugs. Evaluating CYP3A4 inhibition before drug approval is essent...
Deep Learning Drug Interactions Reproducibility of Results Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Enzyme Inhibitors Cytochrome P-450 Enzyme System Cytochrome P-450 Enzyme Inhibitors Uncertainty
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Dietary Inhibitors of CYP3A4 Are Revealed Using Virtual Screening by Using a New Deep-Learning Classifier.

Journal of agricultural and food chemistry Feb 1, 2022
CYP3A4 is the main human enzyme responsible for phase I metabolism of dietary compounds, prescribed drugs and xenobiotics, steroid hormones, and bile acids. The inhibition of CYP3A4 activity might impair physiological mechanisms, including the endocr...
Enzyme Inhibitors Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Xenobiotics Humans Deep Learning
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Application of Deep Neural Network Models in Drug Discovery Programs.

ChemMedChem Oct 18, 2021
In silico driven optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety is a key requirement in modern drug discovery. Nowadays, large and harmonized datasets allow to implement deep neural networks (DNNs) as a ...
Cytochrome P-450 CYP3A Inhibitors Molecular Structure Factor Xa Dose-Response Relationship, Drug Humans Factor Xa Inhibitors Structure-Activity Relationship Drug Discovery Cytochrome P-450 CYP3A Deep Learning
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Physiological based pharmacokinetic modeling to estimate in vivo Ki of ketoconazole on renal P-gp using human drug-drug interaction study result of fesoterodine and ketoconazole.

Drug metabolism and pharmacokinetics Nov 15, 2017
This study was conducted to estimate in vivo inhibition constant (Ki) of ketoconazole on renal P-glycoprotein (P-gp) using human drug-drug interaction (DDI) study result of fesoterodine and ketoconazole. Fesoterodine is a prodrug which is extensively...
Benzhydryl Compounds Ketoconazole Cross-Over Studies Muscarinic Antagonists Cytochrome P-450 CYP3A Inhibitors Liver Male ATP Binding Cassette Transporter, Subfamily B, Member 1 Humans Models, Biological Kidney Drug Interactions
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Three- and four-class classification models for P-glycoprotein inhibitors using counter-propagation neural networks.

SAR and QSAR in environmental research Jan 14, 2015
P-glycoprotein (P-gp) is an ATP binding cassette (ABC) transporter that helps to protect several certain human organs from xenobiotic exposure. This efflux pump is also responsible for multi-drug resistance (MDR), an issue of the chemotherapy approac...
Cytochrome P-450 CYP3A Inhibitors Neural Networks, Computer ATP Binding Cassette Transporter, Subfamily B Computer Simulation Structure-Activity Relationship Drug Resistance, Multiple Databases, Chemical
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