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Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Analysis of CYP2D6 substrate interactions by computational methods

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Metabolism-mediated cytotoxicity of ochratoxin A

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Identification of human cytochrome P450 isoforms involved in the 7-hydroxylation of chlorpromazine by human liver microsomes

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In Vitro Identification of the Human Cytochrome P-450 Enzymes Involved in the N-Demethylation of Azelastine

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Azelastine N-Demethylation by Cytochrome P-450 (CYP)3A4, CYP2D6, and CYP1A2 in Human Liver Microsomes: Evaluation of Approach to Predict the Contribution of Multiple CYPs

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Sertraline N-Demethylation Is Catalyzed by Multiple Isoforms of Human Cytochrome P-450 In Vitro

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Oxidation of the angiotensin II receptor antagonist losartan (DuP 753) in human liver microsomes. Role of cytochrome P4503A(4) in formation of the active metabolite EXP3174.

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Cytochrome P450 3A4-Mediated Oxidative Conversion of a Cyano to an Amide Group in the Metabolism of Pinacidil

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RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4

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Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

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RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes

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New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism

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Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands

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Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs

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Theoretical Study of the Cytochrome P450 Mediated Metabolism of Phosphorodithioate Pesticides

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Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450

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Sulfoxide, Sulfur, and Nitrogen Oxidation and Dealkylation by Cytochrome P450

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Explanation for Main Features of Structure–Genotoxicity Relationships of Aromatic Amines by Theoretical Studies of Their Activation Pathways in CYP1A2

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Oxidation of dihydropyridine calcium channel blockers and analogs by human liver cytochrome P-450 IIIA4

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Binding Mode Prediction of Cytochrome P450 and Thymidine Kinase Protein−Ligand Complexes by Consideration of Water and Rescoring in Automated Docking

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MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist

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Oxidations of thio ketones by singlet and triplet oxygen

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Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450

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Computational Investigation of the Oxidative Deboronation of Boroglycine, H 2 N−CH 2 −B(OH) 2 , Using H 2 O and H 2 O 2

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SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism

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Atypical Metabolism of Deprenyl and Its Enantiomer, (S)-(+)-N,.alpha.-Dimethyl-N-Propynylphenethylamine, by Cytochrome P450 2D6

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In vitro metabolism and drug interaction potential of a new highly potent anti‐cytomegalovirus molecule, CMV423 (2‐chloro 3‐pyridine 3‐yl 5,6,7,8‐tetrahydroindolizine 1‐carboxamide)

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Characterization of the cytochrome P450 enzymes involved in the in vitro metabolism of rosiglitazone

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Structural basis for ligand promiscuity in cytochrome P450 3A4

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A malleable catalyst dominates the metabolism of drugs

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The Structure of Human Cytochrome P450 2C9 Complexed with Flurbiprofen at 2.0-Å Resolution

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Role of human cytochrome P450 3A4 in the metabolism of DA–8159, a new erectogenic

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Cytochrome P450-dependent metabolism of gefitinib

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Identification of human cytochrome P450 isoforms involved in the metabolism ofS-2-[4-(3-methyl-2-thienyl)phenyl]propionic acid

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In vitrometabolism of gefitinib in human liver microsomes

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State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications

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The SMARTCyp cytochrome P450 metabolism prediction server

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Steady State Plasma Levels of the Enantiomers of Trimipramine and of Its Metabolites in CYP2D6-, CYP2C19- and CYP3A4/5-Phenotyped Patients

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Oxidation of Tienilic Acid by Human Yeast‐Expressed Cytochromes P‐450 2C8, 2C9, 2C18 and 2C19

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Structure‐based Drug Metabolism Predictions for Drug Design

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SERTRALINE IS METABOLIZED BY MULTIPLE CYTOCHROME P450 ENZYMES, MONOAMINE OXIDASES, AND GLUCURONYL TRANSFERASES IN HUMAN: AN IN VITRO STUDY

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Contribution of CYP3A4, CYP2B6, and CYP2C9 Isoforms to N-Demethylation of Ketamine in Human Liver Microsomes

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Identification of the Cytochrome P450 Enzymes Involved in the N-Oxidation of Voriconazole

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Additional file 10 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

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Additional file 11 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655504openalex-snapshot

Additional file 12 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655507openalex-snapshot

Additional file 13 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

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Additional file 14 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655513openalex-snapshot

Additional file 1 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

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Additional file 2 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655519openalex-snapshot

Additional file 3 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655522openalex-snapshot

Additional file 4 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655525openalex-snapshot

Additional file 5 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655528openalex-snapshot

Additional file 6 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655531openalex-snapshot

Additional file 7 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655534openalex-snapshot

Additional file 8 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.6084/m9.figshare.16655537openalex-snapshot

Additional file 9 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA

inferred← citeshttps://doi.org/10.70675/010f60d5z3d06z4eadz831az2edcdae592faopenalex-snapshot

Intégrer les échelles moléculaires et cellulaires dans l'inférence de réseaux métaboliques : application aux xénobiotiques

inferred← citeshttps://doi.org/10.70675/b266e3e2za02fz4e7fz8870z4d4481176044openalex-snapshot

Approche prédictive pour évaluer la génotoxicité des contaminants de l’environnement

inferred← citeshttps://doi.org/10.82308/17726openalex-snapshot

From desktop to benchtop - Developing computational tools for organic and medicinal chemistry

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