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IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/cmdc.200500024openalex-snapshot
Prediction of Small‐Molecule Binding to Cytochrome P450 3A4: Flexible Docking Combined with Multidimensional QSAR
inferredcites →https://doi.org/10.1002/prot.10192openalex-snapshot
Impact of incorporating the 2C5 crystal structure into comparative models of cytochrome P450 2D6
inferredcites →https://doi.org/10.1002/prot.23106openalex-snapshot
The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling
inferredcites →https://doi.org/10.1006/jmbi.2001.4865openalex-snapshot
Extending the accuracy limits of prediction for side-chain conformations
inferredcites →https://doi.org/10.1007/bf00315394openalex-snapshot
Role of cytochrome P4502D6 in the metabolism of brofaromine
inferredcites →https://doi.org/10.1007/s10822-007-9139-6openalex-snapshot
Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
inferredcites →https://doi.org/10.1007/s10822-010-9336-6openalex-snapshot
Using a homology model of cytochrome P450 2D6 to predict substrate site of metabolism
inferredcites →https://doi.org/10.1016/s0076-6879(96)72038-4openalex-snapshot
[36] Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily
inferredcites →https://doi.org/10.1021/bi020341kopenalex-snapshot
Diversity in the Oxidation of Substrates by Cytochrome P450 2D6: Lack of an Obligatory Role of Aspartate 301−Substrate Electrostatic Bonding
inferredcites →https://doi.org/10.1021/bi027085wopenalex-snapshot
Role of Glutamic Acid 216 in Cytochrome P450 2D6 Substrate Binding and Catalysis
inferredcites →https://doi.org/10.1021/ci2000488openalex-snapshot
RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4
inferredcites →https://doi.org/10.1021/ci800371fopenalex-snapshot
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands
inferredcites →https://doi.org/10.1021/cr030722jopenalex-snapshot
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes
inferredcites →https://doi.org/10.1021/ct700313jopenalex-snapshot
Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450
inferredcites →https://doi.org/10.1021/ct900040nopenalex-snapshot
QM/MM Simulation on P450 BM3 Enzyme Catalysis Mechanism
inferredcites →https://doi.org/10.1021/ja806951ropenalex-snapshot
Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations
inferredcites →https://doi.org/10.1021/jm0110791openalex-snapshot
Development of a Combined Protein and Pharmacophore Model for Cytochrome P450 2C9
inferredcites →https://doi.org/10.1021/jm020400sopenalex-snapshot
A Model for Predicting Likely Sites of CYP3A4-mediated Metabolism on Drug-like Molecules
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm030644sopenalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
inferredcites →https://doi.org/10.1021/jm050529copenalex-snapshot
MetaSite: Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist
inferredcites →https://doi.org/10.1021/jm0508538openalex-snapshot
Catalytic Site Prediction and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in Automated Docking
inferredcites →https://doi.org/10.1021/jm060551lopenalex-snapshot
Prediction of Activation Energies for Hydrogen Abstraction by Cytochrome P450
inferredcites →https://doi.org/10.1021/jm0613471openalex-snapshot
Empirical Regioselectivity Models for Human Cytochromes P450 3A4, 2D6, and 2C9
inferredcites →https://doi.org/10.1021/jm981118hopenalex-snapshot
Novel Approach To Predicting P450-Mediated Drug Metabolism: Development of a Combined Protein and Pharmacophore Model for CYP2D6
inferredcites →https://doi.org/10.1021/jp071222nopenalex-snapshot
Stochastic Simulations of the Cytochrome P450 Catalytic Cycle
inferredcites →https://doi.org/10.1021/jp8016908openalex-snapshot
QM/MM Modeling of Benzene Hydroxylation in Human Cytochrome P450 2C9
inferredcites →https://doi.org/10.1021/jp803854vopenalex-snapshot
Prediction of Activation Energies for Aromatic Oxidation by Cytochrome P450
inferredcites →https://doi.org/10.1021/ml100016xopenalex-snapshot
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism
inferredcites →https://doi.org/10.1021/tx0002583openalex-snapshot
Common and Uncommon Cytochrome P450 Reactions Related to Metabolism and Chemical Toxicity
inferredcites →https://doi.org/10.1046/j.1365-2125.1998.00764.xopenalex-snapshot
Grapefruit juice–drug interactions
inferredcites →https://doi.org/10.1063/1.463137openalex-snapshot
Reversible multiple time scale molecular dynamics
inferredcites →https://doi.org/10.1073/pnas.1010194108openalex-snapshot
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450
inferredcites →https://doi.org/10.1074/jbc.m209519200openalex-snapshot
Residues Glutamate 216 and Aspartate 301 Are Key Determinants of Substrate Specificity and Product Regioselectivity in Cytochrome P450 2D6
inferredcites →https://doi.org/10.1074/jbc.m511232200openalex-snapshot
Crystal Structure of Human Cytochrome P450 2D6
inferredcites →https://doi.org/10.1080/03602530600969374openalex-snapshot
State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications
inferredcites →https://doi.org/10.1080/03602530903118729openalex-snapshot
New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme
inferredcites →https://doi.org/10.2165/00003088-199700321-00003openalex-snapshot
Clinically Relevant Pharmacology of Selective Serotonin Reuptake Inhibitors
inferredcites →https://doi.org/10.2165/00003088-200038010-00003openalex-snapshot
Pharmacokinetic-Pharmacodynamic Consequences and Clinical Relevance of Cytochrome P450 3A4 Inhibition
inferredcites →https://doi.org/10.3109/00498259509046661openalex-snapshot
Metabolism of methoxyphenamine and 2-methoxyamphetamine in P4502D6-transfected cells and cell preparations
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527673261.ch02openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527673261.ch10openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527673261.ch11openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527840748.ch21openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.201200160openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cmdc.202300644openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/med.21483openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.24481openalex-snapshot
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
inferred← citeshttps://doi.org/10.1002/wcms.1366openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.70065openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-3-319-27282-5_59openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-94-007-6169-8_59-1openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-981-96-4154-3_17openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s10822-011-9517-yopenalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s11030-021-10222-6openalex-snapshot
QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods
inferred← citeshttps://doi.org/10.1007/s11095-014-1511-3openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/s12010-013-0328-6openalex-snapshot
Predictions of Enzymatic Parameters: A Mini-Review with Focus on Enzymes for Biofuel
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00067-0openalex-snapshot
Prediction of Drug Metabolism: Use of Structural Biology and In Silico Tools
inferred← citeshttps://doi.org/10.1016/j.addr.2015.04.020openalex-snapshot
Prediction of cytochrome P450 mediated metabolism
inferred← citeshttps://doi.org/10.1016/j.ailsci.2025.100142openalex-snapshot
LAGOM: A transformer-based chemical language model for drug metabolite prediction
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.01.049openalex-snapshot
Identification of cytochrome P450 2D6 and 2C9 substrates and inhibitors by QSAR analysis
inferred← citeshttps://doi.org/10.1016/j.ddtec.2012.09.007openalex-snapshot
Modelling cytochromes P450 binding modes to predict P450 inhibition, metabolic stability and isoform selectivity
inferred← citeshttps://doi.org/10.1016/j.jpet.2026.103811openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.jpha.2025.101437openalex-snapshot
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inferred← citeshttps://doi.org/10.1017/s0033583515000190openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00549openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01588openalex-snapshot
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00115openalex-snapshot
DeepP450: Predicting Human P450 Activities of Small Molecules by Integrating Pretrained Protein Language Model and Molecular Representation
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c02051openalex-snapshot
GLMCyp: A Deep Learning-Based Method for CYP450-Mediated Reaction Site Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00819openalex-snapshot
Automated Annotation of Sites of Metabolism from Biotransformation Data
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01552openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b00510openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c00738openalex-snapshot
Metabolite Identification Data in Drug Discovery, Part 1: Data Generation and Trend Analysis
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.5c00740openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acscatal.6c06279openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci200542mopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci300009zopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci400058sopenalex-snapshot
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inferred← citeshttps://doi.org/10.1021/ci400503sopenalex-snapshot
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inferred← citeshttps://doi.org/10.1038/nrd4581openalex-snapshot
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inferred← citeshttps://doi.org/10.1039/c5mb00784dopenalex-snapshot
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inferred← citeshttps://doi.org/10.1039/d4fd00004hopenalex-snapshot
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inferred← citeshttps://doi.org/10.1042/bj20141493openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/03602532.2021.1874406openalex-snapshot
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inferred← citeshttps://doi.org/10.1088/1752-7155/8/4/046001openalex-snapshot
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inferred← citeshttps://doi.org/10.1111/cbdd.13445openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s12859-021-04363-6openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13065-017-0290-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1186/s13321-016-0183-xopenalex-snapshot
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inferred← citeshttps://doi.org/10.1371/journal.pone.0093323openalex-snapshot
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inferred← citeshttps://doi.org/10.21203/rs.3.rs-157802/v1openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/1389557522666220620125623openalex-snapshot
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inferred← citeshttps://doi.org/10.32657/10356/160287openalex-snapshot
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inferred← citeshttps://doi.org/10.3389/fchem.2026.1869559openalex-snapshot
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inferred← citeshttps://doi.org/10.3389/ftox.2022.932445openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/ijms252111389openalex-snapshot
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inferred← citeshttps://doi.org/10.4155/fmc.12.150openalex-snapshot
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inferred← citeshttps://doi.org/10.48550/arxiv.1811.09366openalex-snapshot
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inferred← citeshttps://doi.org/10.51415/10321/1751openalex-snapshot
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inferred← citeshttps://doi.org/10.5772/intechopen.86174openalex-snapshot
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inferred← citeshttps://doi.org/10.6084/m9.figshare.16655498openalex-snapshot
Additional file 10 of Constructing xenobiotic maps of metabolism to predict enzymes catalyzing metabolites capable of binding to DNA
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655501openalex-snapshot
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
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655510openalex-snapshot
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
inferred← citeshttps://doi.org/10.6084/m9.figshare.16655516openalex-snapshot
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
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inferred← citeshttps://doi.org/10.70675/b266e3e2za02fz4e7fz8870z4d4481176044openalex-snapshot
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inferred← citeshttps://doi.org/10.7554/elife.65543openalex-snapshot
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inferred← citeshttps://doi.org/10.7717/peerj-cs.2040openalex-snapshot
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inferred← citeshttps://doi.org/10.7939/r3g44hw2xopenalex-snapshot
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