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Cytochrome P-450 Enzyme Inhibitors

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ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches.

Journal of chemical information and modeling Nov 25, 2019
Adverse effects induced by drug-drug interactions may result in early termination of drug development or even withdrawal of drugs from the market, and many drug-drug interactions are caused by the inhibition of cytochrome P450 (CYP450) enzymes. There...
Humans Neural Networks, Computer Artificial Intelligence Machine Learning Algorithms Drug Discovery Models, Biological Cytochrome P-450 Enzyme System Quantitative Structure-Activity Relationship Protein Isoforms Cytochrome P-450 Enzyme Inhibitors
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Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network.

Molecular pharmaceutics Oct 1, 2018
Adverse side effects of drug-drug interactions induced by human cytochrome P450 (CYP450) inhibition is an important consideration in drug discovery. It is highly desirable to develop computational models that can predict the inhibitive effect of a co...
Humans Neural Networks, Computer Machine Learning Algorithms Drug Interactions Cytochrome P-450 Enzyme System Quantitative Structure-Activity Relationship Protein Isoforms Cytochrome P-450 Enzyme Inhibitors
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Chemogenomic Active Learning's Domain of Applicability on Small, Sparse qHTS Matrices: A Study Using Cytochrome P450 and Nuclear Hormone Receptor Families.

ChemMedChem Mar 20, 2018
Computational models for predicting the activity of small molecules against targets are now routinely developed and used in academia and industry, partially due to public bioactivity databases. While models based on bigger datasets are the trend, rec...
Humans Machine Learning Algorithms Databases, Factual Ligands Cytochrome P-450 Enzyme System Receptors, Cytoplasmic and Nuclear Small Molecule Libraries Cytochrome P-450 Enzyme Inhibitors
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In silico prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning method.

SAR and QSAR in environmental research Oct 1, 2017
The cytochrome P450 (CYP) enzyme superfamily is involved in phase I metabolism which chemically modifies a variety of substrates via oxidative reactions to make them more water-soluble and easier to eliminate. Inhibition of these enzymes leads to und...
Humans Machine Learning Computer Simulation Bayes Theorem Quantitative Structure-Activity Relationship Cytochrome P-450 Enzyme Inhibitors
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An accurate and precise representation of drug ingredients.

Journal of biomedical semantics Jan 1, 2016
BACKGROUND: In previous work, we built the Drug Ontology (DrOn) to support comparative effectiveness research use cases. Here, we have updated our representation of ingredients to include both active ingredients (and their strengths) and excipients. ...
Pharmaceutical Preparations Cytochrome P-450 Enzyme System Biological Ontologies Excipients Cytochrome P-450 Enzyme Inhibitors Isoenzymes
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