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A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Molecular Descriptors for Chemoinformatics
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Applicability domain for in silico models to achieve accuracy of experimental measurements
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Update: Clinically Significant Cytochrome P‐450 Drug Interactions
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Associative Neural Network
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Inhibition and induction of human cytochrome P450 enzymes: current status
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Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
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Function of human cytochrome P450s: Characterization of the orphans
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Cytochrome P450 enzyme polymorphisms and adverse drug reactions
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Properties of cytochrome P450 isoenzymes and their substrates part 2: properties of cytochrome P450 substrates
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Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures
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Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
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Classification of Cytochrome P450 Inhibitors with Respect to Binding Free Energy and pIC 50 Using Common Molecular Descriptors
inferredcites →https://doi.org/10.1021/ci900299aopenalex-snapshot
Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates
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Modeling of Ion Complexation and Extraction Using Substructural Molecular Fragments
inferredcites →https://doi.org/10.1021/jm048959aopenalex-snapshot
A Rapid Computational Filter for Cytochrome P450 1A2 Inhibition Potential of Compound Libraries
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Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the Dataset
inferredcites →https://doi.org/10.1074/jbc.m611692200openalex-snapshot
Adaptations for the Oxidation of Polycyclic Aromatic Hydrocarbons Exhibited by the Structure of Human P450 1A2
inferredcites →https://doi.org/10.1080/004982598238886openalex-snapshot
Inhibition and induction of human cytochrome P450 (CYP) enzymes
inferredcites →https://doi.org/10.1081/dmr-120001392openalex-snapshot
Summary of information on human CYP enzymes: human P450 metabolism data
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Classification of Cytochrome P450 1A2 Inhibitors and Noninhibitors by Machine Learning Techniques
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Prediction of cytochrome P450 isoform responsible for metabolizing a drug molecule
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57 Varieties: The Human Cytochromes P450
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Synthetic and Natural Compounds that Interact with Human Cytochrome P450 1A2 and Implications in Drug Development
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In Vitro High Throughput Screening of Compounds for Favorable Metabolic Properties in Drug Discovery.
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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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QSAR and Molecular Modeling Approaches for Prediction of Drug Metabolism
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Quantitative Structure–Activity Relationship (QSAR) Methods for the Prediction of Substrates, Inhibitors, and Inducers of Metabolic Enzymes
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Rough Set Theory as an Interpretable Method for Predicting the Inhibition of Cytochrome P450 1A2 and 2D6
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Deep Learning Models Compared to Experimental Variability for the Prediction of CYP3A4 Time-Dependent Inhibition
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Machine Learning-Based In Silico Prediction of the Inhibitory Activity of Chemical Substances Against Rat and Human Cytochrome P450s
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ROBUSTNESS IN EXPERIMENTAL DESIGN: A STUDY ON THE RELIABILITY OF SELECTION APPROACHES
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Development of new virtual screening methods and novel unbiased benchmarking data sets
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