AIMC Topic: Cytochrome P-450 Enzyme System

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MEN: leveraging explainable multimodal encoding network for precision prediction of CYP450 inhibitors.

Scientific reports Jul 1, 2025
Drug-drug interactions (DDIs) present serious risks in clinical settings, especially for patients who are prescribed multiple medications. A major factor contributing to these interactions is the inhibition of cytochrome P450 (CYP450) enzymes, which ...
Humans Cytochrome P-450 Enzyme System Cytochrome P-450 Enzyme Inhibitors Machine Learning Drug Interactions
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Multiplexed engineering of cytochrome P450 enzymes for promoting terpenoid synthesis in Saccharomyces cerevisiae cell factories: A review.

Biotechnology advances Mar 9, 2025
Terpenoids, also known as isoprenoids, represent the largest and most structurally diverse family of natural products, and their biosynthesis is closely related to cytochrome P450 enzymes (P450s). Given the limitations of direct extraction from natur...
Metabolic Engineering Terpenes Cytochrome P-450 Enzyme System Protein Engineering Saccharomyces cerevisiae
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GLMCyp: A Deep Learning-Based Method for CYP450-Mediated Reaction Site Prediction.

Journal of chemical information and modeling Feb 27, 2025
Cytochrome P450 enzymes (CYP450s) play crucial roles in metabolizing many drugs, and thus, local chemical structure can profoundly influence drug efficacy and toxicity. Therefore, the accurate prediction of CYP450-mediated reaction sites can increase...
Deep Learning Cytochrome P-450 Enzyme System Humans Drug Discovery
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Deep Learning of CYP450 Binding of Small Molecules by Quantum Information.

Journal of chemical information and modeling Jan 27, 2025
Drug-drug interaction can lead to diminished therapeutic effects or increased toxicity, posing significant risks, especially in polypharmacy, and cytochrome P450 plays an indispensable role in this interaction. Cytochrome P450, responsible for the me...
Deep Learning Protein Binding Humans Cytochrome P-450 Enzyme System Small Molecule Libraries Drug Interactions Quantum Theory Cytochrome P-450 CYP1A2
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Machine Learning-Based Prediction of the Inhibitory Activity of Chemical Substances Against Rat and Human Cytochrome P450s.

Chemical research in toxicology Oct 20, 2024
The prediction of cytochrome P450 inhibition by a computational (quantitative) structure-activity relationship approach using chemical structure information and machine learning would be useful for toxicity research as a simple and rapid tool. Howev...
Cytochrome P-450 Enzyme Inhibitors Animals Rats Cytochrome P-450 Enzyme System Machine Learning Quantitative Structure-Activity Relationship Humans Computer Simulation
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Prediction of Cytochrome P450 Substrates Using the Explainable Multitask Deep Learning Models.

Chemical research in toxicology Aug 28, 2024
Cytochromes P450 (P450s or CYPs) are the most important phase I metabolic enzymes in the human body and are responsible for metabolizing ∼75% of the clinically used drugs. P450-mediated metabolism is also closely associated with the formation of toxi...
Humans Deep Learning Cytochrome P-450 Enzyme System Substrate Specificity
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Predicting routes of phase I and II metabolism based on quantum mechanics and machine learning.

Xenobiotica; the fate of foreign compounds in biological systems Aug 21, 2024
Unexpected metabolism could lead to the failure of many late-stage drug candidates or even the withdrawal of approved drugs. Thus, it is critical to predict and study the dominant routes of metabolism in the early stages of research.We describe the d...
Humans Machine Learning Metabolic Detoxication, Phase I Metabolic Detoxication, Phase II Quantum Theory Cytochrome P-450 Enzyme System
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Machine learning-aided engineering of a cytochrome P450 for optimal bioconversion of lignin fragments.

Physical chemistry chemical physics : PCCP Jun 26, 2024
Using machine learning, molecular dynamics simulations, and density functional theory calculations we gain insight into the selectivity patterns of substrate activation by the cytochromes P450. In nature, the reactions catalyzed by the P450s lead to ...
Machine Learning Cytochrome P-450 Enzyme System Protein Engineering Molecular Dynamics Simulation Lignin Density Functional Theory
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Harnessing machine learning to predict cytochrome P450 inhibition through molecular properties.

Archives of toxicology Apr 15, 2024
Cytochrome P450 enzymes are a superfamily of enzymes responsible for the metabolism of a variety of medicines and xenobiotics. Among the Cytochrome P450 family, five isozymes that include 1A2, 2C9, 2C19, 2D6, and 3A4 are most important for the metabo...
Drug Interactions Isoenzymes Machine Learning Cytochrome P-450 Enzyme System Xenobiotics Support Vector Machine Humans Cytochrome P-450 Enzyme Inhibitors
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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...
Drug Interactions Cytochrome P-450 Enzyme System Deep Learning Reproducibility of Results Cytochrome P-450 CYP3A Models, Biological
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