AIMC Topic: Cytochrome P-450 Enzyme System

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Deep Learning Models Compared to Experimental Variability for the Prediction of CYP3A4 Time-Dependent Inhibition.

Chemical research in toxicology Mar 19, 2024
Most drugs are mainly metabolized by cytochrome P450 (CYP450), which can lead to drug-drug interactions (DDI). Specifically, time-dependent inhibition (TDI) of CYP3A4 isoenzyme has been associated with clinically relevant DDI. To overcome potential D...
Reproducibility of Results Drug Interactions Cytochrome P-450 Enzyme System Cytochrome P-450 CYP3A Deep Learning Models, Biological
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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...
Uncertainty Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 CYP3A Cytochrome P-450 CYP3A Inhibitors Reproducibility of Results Deep Learning Enzyme Inhibitors Cytochrome P-450 Enzyme System Drug Interactions
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Prediction of Cytochrome P450 Inhibition Using a Deep Learning Approach and Substructure Pattern Recognition.

Journal of chemical information and modeling Oct 21, 2023
Cytochrome P450 (CYP) is a family of enzymes that are responsible for about 75% of all metabolic reactions. Among them, CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4 participate in the metabolism of most drugs and mediate many adverse drug reactions. T...
Deep Learning Cytochrome P-450 CYP3A Protein Isoforms Cytochrome P-450 CYP2C19 Microsomes, Liver Cytochrome P-450 Enzyme System Cytochrome P-450 CYP2D6 Cytochrome P-450 CYP1A2 Cytochrome P-450 CYP2C9 Cytochrome P-450 Enzyme Inhibitors
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Drug Metabolism: A Half-Century Plus of Progress, Continued Needs, and New Opportunities.

Drug metabolism and disposition: the biological fate of chemicals Jul 22, 2022
The systematic study of drug metabolism began in the 19th Century, but most of what we know now has been learned in the last 50 years. Drug metabolism continues to play a critical role in pharmaceutical development and clinical practice, as well as c...
Inactivation, Metabolic Artificial Intelligence Cytochrome P-450 Enzyme System
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Machine Learning-Based Prediction of Drug-Drug Interactions for Histamine Antagonist Using Hybrid Chemical Features.

Cells Nov 9, 2021
The requesting of detailed information on new drugs including drug-drug interactions or targets is often unavailable and resource-intensive in assessing adverse drug events. To shorten the common evaluation process of drug-drug interactions, we prese...
ROC Curve Drug Interactions Databases as Topic Histamine Antagonists Cytochrome P-450 Enzyme System Algorithms Reproducibility of Results Machine Learning
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CYPlebrity: Machine learning models for the prediction of inhibitors of cytochrome P450 enzymes.

Bioorganic & medicinal chemistry Aug 28, 2021
The vast majority of approved drugs are metabolized by the five major cytochrome P450 (CYP) isozymes, 1A2, 2C9, 2C19, 2D6 and 3A4. Inhibition of CYP isozymes can cause drug-drug interactions with severe pharmacological and toxicological consequences....
Machine Learning Dose-Response Relationship, Drug Humans Molecular Structure Cytochrome P-450 Enzyme System Structure-Activity Relationship Cytochrome P-450 Enzyme Inhibitors Models, Molecular
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CYPstrate: A Set of Machine Learning Models for the Accurate Classification of Cytochrome P450 Enzyme Substrates and Non-Substrates.

Molecules (Basel, Switzerland) Aug 2, 2021
The interaction of small organic molecules such as drugs, agrochemicals, and cosmetics with cytochrome P450 enzymes (CYPs) can lead to substantial changes in the bioavailability of active substances and hence consequences with respect to pharmacologi...
Xenobiotics Humans Machine Learning Cytochrome P-450 Enzyme System Substrate Specificity Animals
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Mining Toxicity Information from Large Amounts of Toxicity Data.

Journal of medicinal chemistry May 7, 2021
Safety is a main reason for drug failures, and therefore, the detection of compound toxicity and potential adverse effects in the early stage of drug development is highly desirable. However, accurate prediction of many toxicity endpoints is extremel...
Drug-Related Side Effects and Adverse Reactions Cytochrome P-450 Enzyme System Machine Learning Databases, Factual Mutagenicity Tests Cardiotoxicity
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Predicting drug metabolism and pharmacokinetics features of in-house compounds by a hybrid machine-learning model.

Drug metabolism and pharmacokinetics Apr 20, 2021
We constructed machine learning-based pharmacokinetic prediction models with very high performance. The models were trained on 26138 and 16613 compounds involved in metabolic stability and cytochrome P450 inhibition, respectively. Because the compoun...
Predictive Value of Tests Pharmaceutical Preparations Reproducibility of Results Quantitative Structure-Activity Relationship Machine Learning Drug Discovery Metabolic Clearance Rate Computer Simulation Cytochrome P-450 Enzyme System Humans Inactivation, Metabolic Pharmacokinetics
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Computational prediction of cytochrome P450 inhibition and induction.

Drug metabolism and pharmacokinetics Dec 20, 2019
Cytochrome P450 (CYP) enzymes play an important role in the phase I metabolism of many xenobiotics. Most drug-drug interactions (DDIs) associated with CYP are caused by either CYP inhibition or induction. The early detection of potential DDIs is high...
Cytochrome P-450 Enzyme System Cytochrome P-450 Enzyme Inhibitors Humans Models, Molecular Machine Learning Drug Interactions
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