TOPKAT (TOxicity Prediction by Komputer Assisted Technology), 2015. ,
Molecular Similarity and Xenobiotic Metabolism, 2010. ,
State-of-the-art Tools for Computational Site of Metabolism Predictions: Comparative Analysis, Mechanistical Insights, and Future Applications, Drug Metabolism Reviews, vol.259, issue.1, pp.61-86, 2007. ,
DOI : 10.1021/jm021104i
Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification, Metabolomics, vol.11, issue.15, pp.98-110, 2015. ,
DOI : 10.1186/1471-2105-11-148
Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification, Analytical Chemistry, vol.88, issue.15, pp.7689-7697, 2016. ,
DOI : 10.1021/acs.analchem.6b01622
CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra, Nucleic Acids Research, vol.22, issue.W1, pp.94-99, 2014. ,
DOI : 10.1002/rcm.3701
BIOSYNTHESIS OF DOBUTAMINE MONOGLUCURONIDES AND GLUCURONIDATION OF DOBUTAMINE BY RECOMBINANT HUMAN UDP-GLUCURONOSYLTRANSFERASES, Drug Metabolism and Disposition, vol.33, issue.5, pp.657-663, 2005. ,
DOI : 10.1124/dmd.104.002139
Victor Kuz'min, Denis Fourches, and Alexander Tropsha . Alarms about structural alerts. Green chemistry : an international journal and green chemistry resource, pp.184348-4360, 2016. ,
Environmental Research Laboratory (Duluth. SMILES, a line notation and computerized interpreter for chemical structures, p.20862752, 1987. ,
Dietary heterocyclic amines and cancer of the colon, rectum, bladder, and kidney: a population-based study, The Lancet, vol.353, issue.9154, pp.353703-707, 1999. ,
DOI : 10.1016/S0140-6736(98)06099-1
Systems biology from micro-organisms to human metabolic diseases: the role of detailed kinetic models, Biochemical Society Transactions, vol.38, issue.5, pp.1294-1301, 2010. ,
DOI : 10.1042/BST0381294
Investigation of interaction between N-acetyltransferase 2 and heterocyclic amines as potential risk factors for colorectal cancer, Carcinogenesis, vol.24, issue.2, pp.275-282, 2003. ,
DOI : 10.1093/carcin/24.2.275
Evaluation of the metabolism of propranolol by linear ion trap technology in mouse, rat, dog, monkey, and human cryopreserved hepatocytes, Rapid Communications in Mass Spectrometry, vol.20, issue.14, pp.2146-2150, 2009. ,
DOI : 10.1111/j.1365-2125.1984.tb02537.x
Chemical Carcinogenesis and Mutagenesis I | Springer, 1990. ,
]indole (A??C) in Primary Human Hepatocytes, Chemical Research in Toxicology, vol.30, issue.2, pp.657-668, 2017. ,
DOI : 10.1021/acs.chemrestox.6b00394
Human cytochromes P450 expressed in Escherichia coli: production of specific antibodies, Toxicology, vol.106, issue.1-3, pp.1-3207, 1996. ,
DOI : 10.1016/0300-483X(95)03178-I
Ces maladies créées par l'homme : Comment la dégradation de l'environnement met en péril notre santé, 2004. ,
A proposed nomenclature system for the cytosolic sulfotransferase (SULT) superfamily, Pharmacogenetics, vol.14, issue.3, pp.199-211, 2004. ,
DOI : 10.1097/00008571-200403000-00009
Molecular mechanism of slow acetylation of drugs and carcinogens in humans., Proceedings of the National Academy of Sciences, vol.88, issue.12, pp.5237-5241, 1991. ,
DOI : 10.1073/pnas.88.12.5237
CYP1a2-catalyzed conversion of dietary heterocyclic amines to their proximate carcinogens is their major route of metabolism in humans, Cancer Research, vol.54, issue.1, pp.89-94, 1994. ,
Using the reconstructed genome-scale human metabolic network to study physiology and pathology, Journal of Internal Medicine, vol.9, issue.Suppl 5, pp.131-141, 2012. ,
DOI : 10.1038/nrmicro2456
A multi-tissue type genome-scale metabolic network for analysis of whole-body systems physiology, BMC Systems Biology, vol.5, issue.1, p.180, 2011. ,
DOI : 10.1210/jc.2009-0212
D?? Data-Driven Documents, Proc. InfoVis), 2011. ,
DOI : 10.1109/TVCG.2011.185
Statistical mechanical approaches to models with many poorly known parameters, Physical Review E, vol.22, issue.2, 2003. ,
DOI : 10.1016/0021-9991(76)90078-4
Early prediction of drug metabolism and toxicity: systems biology approach and modeling, Drug Discovery Today, vol.9, issue.3, pp.127-135, 2004. ,
DOI : 10.1016/S1359-6446(03)02971-4
Heterocyclic Amines, Meat Intake, and Association with Colon Cancer in a Population-based Study, American Journal of Epidemiology, vol.157, issue.5, pp.434-445, 2003. ,
DOI : 10.1093/aje/kwf221
Determination of CYP1A2 and NAT2 phenotypes in human populations by analysis of caffeine urinary metabolites, Pharmacogenetics, vol.2, issue.3, pp.116-127, 1992. ,
DOI : 10.1097/00008571-199206000-00003
Metabolic Oxidation of the Carcinogens 4-Aminobiphenyl and 4,4'-Methylenebis(2- chloroaniline) by Human Hepatic Microsomes and by Purified Rat Hepatic Cytochrome P-450 Monooxygenases, Cancer Research, vol.49, issue.1, pp.25-31, 1989. ,
Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics, Journal of Chemical Information and Computer Sciences, vol.43, issue.5, pp.1371-1377, 2003. ,
DOI : 10.1021/ci0202739
Bioactivation of Heterocyclic Aromatic Amines by UDP Glucuronosyltransferases, Chemical Research in Toxicology, vol.29, issue.5, pp.879-891, 2016. ,
DOI : 10.1021/acs.chemrestox.6b00046
Development of a Computational Tool to Rival Experts in the Prediction of Sites of Metabolism of Xenobiotics by P450s, Journal of Chemical Information and Modeling, vol.52, issue.9, pp.2471-2483, 2012. ,
DOI : 10.1021/ci3003073
Ensemble-Based Docking Using Biased Molecular Dynamics, Journal of Chemical Information and Modeling, vol.54, issue.7, pp.2127-2138, 2014. ,
DOI : 10.1021/ci400729j
PBPK Model for Atrazine and Its Chlorotriazine Metabolites in Rat and Human, Toxicological Sciences, vol.54, issue.2, pp.441-453, 2016. ,
DOI : 10.1080/15287394.2012.652059
A case study on quantitative in vitro to in vivo extrapolation for environmental esters: Methyl-, propyl- and butylparaben, Toxicology, vol.332, pp.67-76, 2015. ,
DOI : 10.1016/j.tox.2015.03.010
Microsomal deacetylation of ring-hydroxylated 2-(acetylamino)fluorene isomers : effect of ring position and molecular mechanics considerations Confirmation that cytochrome P450 2c8 (CYP2c8) plays a minor role in (S)-(+)-and (R)-(-)-ibuprofen hydroxylation in vitro. Drug Metabolism and Disposition : The Biological Fate of Chemicals, Journal of Biochemical and Molecular Toxicology, vol.1340, issue.512, pp.279-286, 1999. ,
Meat consumption and risk of colorectal cancer, JAMA, vol.293, issue.2, pp.172-182, 2005. ,
Classic and contemporary approaches to modeling biochemical reactions, Genes & Development, vol.24, issue.17, pp.1861-1875, 2010. ,
DOI : 10.1101/gad.1945410
URL : http://genesdev.cshlp.org/content/24/17/1861.full.pdf
Mutagenicity and aromatic amine content of fumes from heated cooking oils produced in Taiwan . Food and Chemical Toxicology, An International Journal Published for the British Industrial Biological Research Association, vol.37, issue.2-3, pp.125-134, 1999. ,
Metabolic activation of N-hydroxy arylamines and N-hydroxy heterocyclic amines by human sulfotransferase(s), Cancer Research, vol.55, issue.3, pp.525-529, 1995. ,
One hundred years of Michaelis???Menten kinetics, Perspectives in Science, vol.4, pp.3-9, 2015. ,
DOI : 10.1016/j.pisc.2014.12.002
URL : https://hal.archives-ouvertes.fr/hal-01429930
Hybrid dynamic modeling of Escherichia coli central metabolic network combining Michaelis???Menten and approximate kinetic equations, Biosystems, vol.100, issue.2, pp.150-157, 2010. ,
DOI : 10.1016/j.biosystems.2010.03.001
Metabolism of Xenobiotics of Human Environments, Progress in Molecular Biology and Translational Science, vol.112, pp.31-88, 2012. ,
DOI : 10.1016/B978-0-12-415813-9.00003-9
MetaSite:?? Understanding Metabolism in Human Cytochromes from the Perspective of the Chemist, Journal of Medicinal Chemistry, vol.48, issue.22, pp.486970-6979, 2005. ,
DOI : 10.1021/jm050529c
Description of several ,
A simple model predicts UGT-mediated metabolism, Bioinformatics, vol.10, issue.20, pp.323183-3189, 2016. ,
DOI : 10.1021/ci400518g
Metabolexpert : An Expert System for Predicting Metabolism of Substances (eds) QSAR in Environmental Toxicology -II, pp.71-81, 1987. ,
Figure S3: Docking of the MeIQx with the CYP1A2 by using SwissDock, PeerJ, vol.6, issue.5, p.3703, 2017. ,
DOI : 10.7717/peerj.3703/supp-5
Combined data mining strategy for the systematic identification of sport drug metabolites in urine by liquid chromatography time-of-flight mass spectrometry, Analytica Chimica Acta, vol.761, pp.1-10, 2013. ,
On the Making of a System Theory of Life: Paul A Weiss and Ludwig von Bertalanffy's Conceptual Connection, The Quarterly Review of Biology, vol.82, issue.4, pp.349-373, 2007. ,
DOI : 10.1086/522810
Role of cytochrome P4501A2 in chemical carcinogenesis: implications for human variability in expression and enzyme activity, Pharmacogenetics, vol.5, issue.5, pp.259-274, 1995. ,
DOI : 10.1097/00008571-199510000-00001
Per Dalén, Marja-Liisa Dahl, and Leif Bertilsson. 1-and 3-Hydroxylations ,
Are Catalyzed by Cytochrome P450 2d6 in Humans, Drug Metabolism and Disposition, vol.26, issue.11, pp.1096-1101, 1998. ,
Classification of metabolites with kernelpartial least squares (K-PLS) Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.325-327, 2007. ,
Nomenclature of Organic Chemistry, 2013. ,
Metabolic and protein interaction sub-networks controlling the proliferation rate of cancer cells and their impact on patient survival, Scientific Reports, vol.8, issue.1, p.3041, 2013. ,
DOI : 10.1186/1471-2105-8-9
Fat synthesis in adipose tissue. An examination of stoichiometric constraints, Biochemical Journal, vol.238, issue.3, pp.781-786, 1986. ,
DOI : 10.1042/bj2380781
Contents in foods, beverages and tobacco Food Borne Carcinogens Heterocyclic Amines, pp.31-71, 2000. ,
Executable cell biology, Nature Biotechnology, vol.2034, issue.11, pp.1239-1249, 2007. ,
DOI : 10.1038/nbt1356
Predicting selective drug targets in cancer through metabolic networks, Molecular Systems Biology, vol.41, issue.1, p.501, 2011. ,
DOI : 10.1371/journal.pbio.1000328
The N-glucuronidation of xenobiotics An aspet-supported symposium held at the 1996 faseb meeting in washington, dc. Drug Metabolism and Disposition : The Biological Fate of Chemicals, p.829, 1998. ,
Hepatic N-oxidation, acetyl-transfer and DNA-binding of the acetylated metabolites of the carcinogen, benzidine, Carcinogenesis, vol.6, issue.7, pp.959-965, 1985. ,
DOI : 10.1093/carcin/6.7.959
Glide:?? A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy, Journal of Medicinal Chemistry, vol.47, issue.7, pp.471739-1749, 2004. ,
DOI : 10.1021/jm0306430
Human Sulfotransferases and Their Role in Chemical Metabolism, Toxicological Sciences, vol.90, issue.1, pp.5-22, 2006. ,
DOI : 10.1016/1357-2725(95)00164-6
The University of Minnesota Biocatalysis/Biodegradation Database: improving public access, Nucleic Acids Research, vol.40, issue.suppl_1, pp.488-491, 2010. ,
DOI : 10.1021/ci9902696
Heterocyclic Aromatic Amines in Cooked Meat Products: Causes, Formation, Occurrence, and Risk Assessment, Comprehensive Reviews in Food Science and Food Safety, vol.57, issue.507, pp.269-302, 2016. ,
DOI : 10.1016/S0260-8774(02)00273-X
UGT1A1 and UGT1A9 functional variants, meat intake, and colon cancer, among Caucasians and African-Americans, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, vol.644, issue.1-2, pp.56-63, 2008. ,
DOI : 10.1016/j.mrfmmm.2008.07.002
URL : https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2570038/pdf
UGT1A1 polymorphisms are important determinants of dietary carcinogen detoxification in the liver, Hepatology, vol.43, issue.507, pp.42448-457, 2005. ,
DOI : 10.1111/j.1349-7006.1994.tb02933.x
]pyridine, and Their Metabolites in Human Urine, Chemical Research in Toxicology, vol.23, issue.4, pp.788-801, 2010. ,
DOI : 10.1021/tx900436m
Comparison of levels of several human microsomal cytochrome P-450 enzymes and epoxide hydrolase in normal and disease states using immunochemical analysis of surgical liver samples, The Journal of Pharmacology and Experimental Therapeutics, vol.256, issue.3, pp.1189-1194, 1991. ,
Cytochrome P450 and Chemical Toxicology, Chemical Research in Toxicology, vol.21, issue.1, pp.70-83, 2008. ,
DOI : 10.1021/tx700079z
Universally sloppy parameter sensitivities in systems biology models, PLoS computational biology, vol.3, issue.10, pp.1871-1878, 2007. ,
Glide:?? A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening, Journal of Medicinal Chemistry, vol.47, issue.7, pp.471750-1759, 2004. ,
DOI : 10.1021/jm030644s
Metabolic Oxidation of Carcinogenic Arylamines by Rat, Dog, and Human Hepatic Microsomes and by Purified Flavin-containing and Cytochrome P-450 Monooxygenases, Cancer Research, issue.8, pp.453578-3585, 1985. ,
N-Acetyltransferase genetics and their role in predisposition to aromatic and heterocyclic amine-induced carcinogenesis N-acetyltransferase 2 genetic polymorphism : effects of carcinogen and haplotype on urinary bladder cancer risk, Toxicology Letters Oncogene, issue.11, pp.112-113349, 2000. ,
Molecular genetics and epidemiology of the NAT1 and NAT2 acetylation polymorphisms, Cancer Epidemiology, vol.9, issue.1, pp.29-42, 2000. ,
Metabolic activation and deactivation of arylamine carcinogens by recombinant human NAT1 and polymorphic NAT2 acetyltransferases, Carcinogenesis, vol.14, issue.8, pp.141633-1638, 1993. ,
DOI : 10.1093/carcin/14.8.1633
Metabolic activation of aromatic and heterocyclicN-hydroxyarylamines by wild-type and mutant recombinant human NAT1 and NAT2 acetyltransferases, Archives of Toxicology, vol.33, issue.65, pp.129-133, 1994. ,
DOI : 10.1016/0378-1119(85)90120-9
Molecular genetics and function of NAT1 and NAT2: role in aromatic amine metabolism and carcinogenesis, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, vol.506, issue.507, pp.506-50765, 2002. ,
DOI : 10.1016/S0027-5107(02)00153-7
InChI - the worldwide chemical structure identifier standard, Journal of Cheminformatics, vol.5, issue.1, p.7, 2013. ,
DOI : 10.1186/1758-2946-4-39
CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory, ChemMedChem, vol.9, issue.4, pp.657-669, 2009. ,
DOI : 10.1016/B978-0-08-051337-9.50012-2
Use of Physiologically-Based Pharmacokinetic Modeling to Simulate the Profiles of 3-Hydroxybenzo(a)pyrene in Workers Exposed to Polycyclic Aromatic Hydrocarbons, PLoS ONE, vol.85, issue.6, p.102570, 2014. ,
DOI : 10.1371/journal.pone.0102570.s001
Catalytic Specificity of CYP2D Isoforms in Rat and Human, Drug Metabolism and Disposition, vol.30, issue.9, pp.970-976, 2002. ,
DOI : 10.1124/dmd.30.9.970
Identification of significant pathways in gastric cancer based on protein-protein interaction networks and cluster analysis, Genetics and Molecular Biology, vol.8, issue.3, pp.701-708, 2012. ,
DOI : 10.1111/j.1443-9573.2007.00280.x
Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network, ACS Central Science, vol.2, issue.8, pp.529-537, 2016. ,
DOI : 10.1021/acscentsci.6b00162
Site of Reactivity Models Predict Molecular Reactivity of Diverse Chemicals with Glutathione, Chemical Research in Toxicology, vol.28, issue.4, pp.797-809, 2015. ,
DOI : 10.1021/acs.chemrestox.5b00017
Human CYP1a2 : sequence, gene structure, comparison with the mouse and rat orthologous gene, and differences in liver 1a2 mRNA expression, Molecular Endocrinology, issue.9, pp.31399-1408, 1989. ,
Functional Characterization of Single Nucleotide Polymorphisms with Amino Acid Substitution in CYP1A2, CYP2A6, and CYP2B6 Found in the Japanese Population, Functional characterization of single nucleotide polymorphisms with amino acid substitution in CYP1a2, CYP2a6, and CYP2b6 found in the Japanese population, pp.444-452, 2004. ,
DOI : 10.2133/dmpk.19.444
AMBIT RESTful web services: an implementation of the OpenTox application programming interface, Journal of Cheminformatics, vol.3, issue.1, p.18, 2011. ,
DOI : 10.1007/978-3-642-10871-6_27
Predicting Drug Targets and Biomarkers of Cancer via Genome-Scale Metabolic Modeling, Clinical Cancer Research, vol.18, issue.20, pp.5572-5584, 2012. ,
DOI : 10.1158/1078-0432.CCR-12-1856
Identifying and applying a highly selective probe to simultaneously determine the O-glucuronidation activity of human UGT1A3 and UGT1A4, Scientific Reports, vol.17, issue.1, 2015. ,
DOI : 10.1208/s12248-014-9658-8
Search for an association between the human CYP1A2 genotype and CYP1A2 metabolic phenotype, Pharmacogenetics and Genomics, vol.16, issue.5, pp.359-367, 2006. ,
DOI : 10.1097/01.fpc.0000204994.99429.46
The Original Michaelis Constant : Translation of the 1913 Michaelis?Menten Paper, Biochemistry, vol.50, issue.39, pp.8264-8269, 2011. ,
Basic concepts in physiologically based pharmacokinetic modeling in drug discovery and development. CPT : pharmacometrics & systems pharmacology, p.63, 2013. ,
Metabolic activation and DNA adduct detection of PhIP in dogs, rats, and humans in relation to urinary bladder and colon carcinogenesis, Princess Takamatsu Symposia, vol.23, pp.207-213, 1995. ,
Polymorphisms for aromatic amine metabolism in humans: relevance for human carcinogenesis, Environmental Health Perspectives, vol.98, pp.69-74, 1992. ,
DOI : 10.1289/ehp.929869
Hepatic Microsomal N-Glucuronidation and Nucleic Acid Binding of N-Hydroxy Arylamines in Relation to Urinary Bladder Carcinogenesis, Cancer Research, vol.37, issue.3, pp.805-814, 1977. ,
-glucuronidation of drugs and other xenobiotics by human and animal UDP-glucuronosyltransferases, Xenobiotica, vol.32, issue.8, pp.41652-669, 2011. ,
DOI : 10.1124/dmd.109.030981
KEGG: Kyoto Encyclopedia of Genes and Genomes, Nucleic Acids Research, vol.28, issue.1, pp.27-30, 2000. ,
DOI : 10.1093/nar/28.1.27
Data, information, knowledge and principle: back to metabolism in KEGG, Nucleic Acids Research, vol.42, issue.D1, pp.199-205, 2014. ,
DOI : 10.1021/ci200367w
Metabolic activation of mutagenic heterocylic aromatic amines from protein pyrolysates, CRC Critical Reviews in Toxicology, vol.129, issue.4, pp.307-348, 1986. ,
DOI : 10.1016/0027-5107(84)90117-9
UDPglucuronosyltransferases and clinical drug-drug interactions, Pharmacology & Therapeutics, vol.106, issue.1, pp.97-132, 2005. ,
Seung Bum Sohn, and Sang Yup Lee. Metabolic network modeling and simulation for drug targeting and discovery, Biotechnology Journal, vol.7, issue.3, pp.330-342, 2012. ,
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms, Journal of Chemical Information and Modeling, vol.52, issue.3, pp.617-648, 2012. ,
DOI : 10.1021/ci200542m
Foundations of Systems Biology, 2001. ,
Systems Biology: A Brief Overview, Science, vol.295, issue.5560, pp.2951662-1664, 2002. ,
DOI : 10.1126/science.1069492
An integrated QSAR-PBK/D modelling approach for predicting detoxification and DNA adduct formation of 18 acyclic food-borne ??,??-unsaturated aldehydes, Toxicology and Applied Pharmacology, vol.282, issue.1, pp.108-117, 2015. ,
DOI : 10.1016/j.taap.2014.10.014
META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals, Journal of Chemical Information and Modeling, vol.34, issue.6, pp.1320-1325, 1994. ,
DOI : 10.1021/ci00022a014
META. 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization, Journal of Chemical Information and Computer Sciences, vol.37, issue.2, pp.329-334, 1997. ,
DOI : 10.1021/ci9601123
Heterocyclic aromatic amines???still a challenge for scientists, Journal of Chromatography B, vol.802, issue.1, pp.1-2, 2004. ,
DOI : 10.1016/j.jchromb.2003.11.017
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs, Nucleic Acids Research, vol.7, issue.suppl_1, pp.39-1035, 2011. ,
DOI : 10.1186/1471-2105-7-523
A calibrated human PBPK model for benzene inhalation with urinary bladder and bone marrow compartments. Risk Analysis : An Official Publication of the Society for Risk Analysis, pp.1237-1251, 2013. ,
Integrating Cellular Metabolism into a Multiscale Whole-Body Model, PLoS Computational Biology, vol.21, issue.10, p.1002750, 2012. ,
DOI : 10.1371/journal.pcbi.1002750.s001
URL : http://doi.org/10.1371/journal.pcbi.1002750
Using Bayesian-PBPK modeling for assessment of inter-individual variability and subgroup stratification, Silico Pharmacology, 2013. ,
DOI : 10.1021/jm030999b
Applied Concepts in PBPK Modeling : How to Build a PBPK/PD Model. CPT : pharmacometrics & systems pharmacology, pp.516-531, 2016. ,
Towards whole-body systems physiology, Molecular Systems Biology, vol.6, issue.409, 2010. ,
DOI : 10.1038/clpt.2009.151
URL : http://msb.embopress.org/content/msb/6/1/409.full.pdf
PhIP metabolites in human urine after consumption of well-cooked chicken, Journal of Chromatography B, vol.802, issue.1, pp.143-153, 2004. ,
DOI : 10.1016/j.jchromb.2003.09.032
Identification of urine metabolites of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine following consumption of a single cooked chicken meal in humans, Carcinogenesis, vol.21, issue.11, pp.2065-2072, 2000. ,
DOI : 10.1093/carcin/21.11.2065
Brassica vegetables increase and apiaceous vegetables decrease cytochrome P450 1A2 activity in humans: changes in caffeine metabolite ratios in response to controlled vegetable diets, Carcinogenesis, vol.21, issue.6, pp.1157-1162, 2000. ,
DOI : 10.1038/clpt.1991.205
Rapid metabolic phenotypes for acetyltransferase and cytochrome P4501a2 and putative exposure to food-borne heterocyclic amines increase the risk for colorectal cancer or polyps, Cancer Epidemiology, vol.3, issue.8, pp.675-682, 1994. ,
]quinoxaline-8-carboxylic Acid Is a Major Detoxication Pathway Catalyzed by Cytochrome P450 1A2, Chemical Research in Toxicology, vol.14, issue.2, pp.211-221, 2001. ,
DOI : 10.1021/tx000176e
Differential metabolism of 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine in rat and human hepatocytes, Carcinogenesis, vol.23, issue.1, pp.115-122, 2002. ,
DOI : 10.1093/carcin/23.1.115
Lifestyle and nutritional correlates of cytochrome CYP1a2 activity : inverse associations with plasma lutein and alpha-tocopherol, Pharmacogenetics, vol.7, issue.1, pp.11-19, 1997. ,
Combined effects of well-done red meat, smoking, and rapid ,
The Roles of APC and Axin Derived from Experimental and Theoretical Analysis of the Wnt Pathway, PLoS Biology, vol.274, issue.1, p.10, 2003. ,
DOI : 10.1371/journal.pbio.0000010.st002
Data, High-Throughput Exposure Modeling, and Physiologically Based Pharmacokinetic/Pharmacodynamic Modeling, Toxicological Sciences, vol.27, issue.1, pp.57-70, 2016. ,
DOI : 10.1093/toxsci/kfn225
IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism, Journal of Chemical Theory and Computation, vol.7, issue.11, pp.3829-3845, 2011. ,
DOI : 10.1021/ct200462q
Effects of human and rat glutathione S-transferases on the covalent DNA binding of the N-acetoxy derivatives of heterocyclic amine carcinogens in vitro : a possible mechanism of organ specificity in their carcinogenesis, Cancer Research, issue.18, pp.544920-4926, 1994. ,
The detoxification enzyme systems Alternative medicine review : a journal of clinical therapeutic, pp.187-198, 1998. ,
Dynamic Flux Balance Analysis of Diauxic Growth in Escherichia coli, Biophysical Journal, vol.83, issue.3, pp.1331-1340, 2002. ,
DOI : 10.1016/S0006-3495(02)73903-9
Dynamical modeling and multi-experiment fitting with PottersWheel, Bioinformatics, vol.6, issue.18, pp.2037-2043, 2008. ,
DOI : 10.1214/aos/1176344136
URL : https://academic.oup.com/bioinformatics/article-pdf/24/18/2037/16882181/btn350.pdf
Inhalation exposure or body burden? Better way of estimating risk ??? An application of PBPK model, Environmental Toxicology and Pharmacology, vol.41, pp.54-61, 2016. ,
DOI : 10.1016/j.etap.2015.11.004
N-Glucuronidation of 2-amino-1-methyl-6-phenylimidazo [4,5-b]pyridine (PhIP) and N-hydroxy-PhIP by specific human UDP-glucuronosyltransferases, Carcinogenesis, vol.22, issue.7, pp.1087-1093, 2001. ,
DOI : 10.1074/jbc.273.15.8719
Human UDP-glucuronosyltransferase 1a1 is the primary enzyme responsible for the N-glucuronidation of N-hydroxy- PhIP in vitro, Chemical Research in Toxicology, vol.17, issue.8, pp.1137-1144, 2004. ,
]pyridine (PhIP), in cigarette smoke condensate, Carcinogenesis, vol.12, issue.10, pp.121945-1947, 1991. ,
DOI : 10.1093/carcin/12.10.1945
In Silico Tools for Sharing Data and Knowledge on Toxicity and Metabolism: Derek for Windows, Meteor, and Vitic, Toxicology Mechanisms and Methods, vol.30, issue.1, pp.177-187, 2008. ,
DOI : 10.1080/10629360601054255
Cytochrome P450 isozymes involved in propranolol metabolism in human liver microsomes. The role of CYP2d6 as ring-hydroxylase and CYP1a2 as N-desisopropylase. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.909-915, 1994. ,
Regioselective contribution of the cytochrome P-450 2d subfamily to propranolol metabolism in rat liver microsomes. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.1012-1016, 1993. ,
Determination of mutagens, amino-??-carbolines in grilled foods and cigarette smoke condensate, Cancer Letters, vol.12, issue.1-2, pp.105-110, 1981. ,
DOI : 10.1016/0304-3835(81)90045-8
A systematic approach to simulating metabolism in computational toxicology . I. The TIMES heuristic modelling framework, Current Pharmaceutical Design, vol.10, issue.11, pp.1273-1293, 2004. ,
Using expression data for quantification of active processes in physiologically based pharmacokinetic modeling. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.892-901, 2012. ,
Polymorphisms in sulfotransferasesSULT1A1 andSULT1A2 are not related to colorectal cancer, International Journal of Cancer, vol.10, issue.507, pp.683-686, 2005. ,
DOI : 10.1016/S0027-5107(02)00164-1
AutoDock4 and AutoDock- Tools4 : Automated docking with selective receptor flexibility, Journal of Computational Chemistry, vol.30, issue.16, pp.2785-2791, 2009. ,
Metabolic Activation of N-Hydroxy-N,N'diacetylbenzidine by Hepatic Sulfotransferase, Cancer Research, vol.40, issue.3, pp.751-757, 1980. ,
Basic concepts in population modeling, simulation , and model-based drug development. CPT : pharmacometrics & systems pharmacology, p.6, 2012. ,
HazardExpert, ACS Symposium series American Chemical Society, 1992. ,
DOI : 10.1021/bk-1992-0484.ch019
Heterologous expression of human Nacetyltransferases 1 and 2 and sulfotransferase 1a1 in Salmonella typhimurium for mutagenicity testing of heterocyclic amines. Food and Chemical Toxicology, An International Journal Published for the British Industrial Biological Research Association, issue.8, pp.401063-1068, 2002. ,
Formation of heterocyclic aromatic amines in model systems, Journal of Chromatography B, vol.802, issue.1, pp.3-10, 2004. ,
DOI : 10.1016/j.jchromb.2003.09.026
Quantitation of 13 Heterocyclic Aromatic Amines in Cooked Beef, Pork, and Chicken by Liquid Chromatography???Electrospray Ionization/Tandem Mass Spectrometry, Journal of Agricultural and Food Chemistry, vol.56, issue.1, pp.68-78, 2008. ,
DOI : 10.1021/jf072461a
Pharmacogenetics of human cytosolic sulfotransferases, Oncogene, vol.25, issue.11, pp.1673-1678, 2006. ,
DOI : 10.1038/sj.onc.1209376
Analysis of total meat intake and exposure to individual heterocyclic amines in a case-control study of colorectal cancer : contribution of metabolic variation to risk, Mutation Research, pp.506-507175, 2002. ,
New combined model for the prediction of regioselectivity in cytochrome P450/3a4 mediated metabolism, Journal of Chemical Information and Modeling, vol.48, issue.3, pp.591-601, 2008. ,
Prediction of cytochrome P450 mediated metabolism, Advanced Drug Delivery Reviews, vol.86, pp.61-71, 2015. ,
DOI : 10.1016/j.addr.2015.04.020
Life's complexity pyramid, Science, vol.298, issue.5594, pp.763-764, 2002. ,
What is flux balance analysis?, Nature Biotechnology, vol.19, issue.3, pp.245-248, 2010. ,
DOI : 10.1038/nrmicro1949
URL : https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3108565/pdf
Metabolism of 1- and 2-naphthylamine in isolated rat hepatocytes, Carcinogenesis, vol.13, issue.12, pp.2227-2232, 1992. ,
DOI : 10.1093/carcin/13.12.2227
HETEROCYCLIC AROMATIC AMINES IN MEAT, Journal of Food Processing and Preservation, vol.201, issue.182, pp.739-753, 2011. ,
DOI : 10.1016/0027-5107(88)90124-8
Activation of 2-hydroxyamino-1-methyl-6-phenylimidazo[4,5-b] pyridine by cDNA-expressed human and rat arylsulfotransferases, Japanese Journal of Cancer Research, issue.12, pp.851220-1228, 1994. ,
Chromatographic and related techniques for the determination of aromatic heterocyclic amines in foods, Journal of Chromatography B: Biomedical Sciences and Applications, vol.747, issue.1-2, pp.139-169, 2000. ,
DOI : 10.1016/S0378-4347(00)00118-3
Equations and calculations for fermentations of butyric acid bacteria, Biotechnology and Bioengineering, vol.44, issue.2, pp.174-187, 1984. ,
DOI : 10.1099/00221287-104-1-91
Chapter 6 Biotransformation of Xenobiotics | Casarett & Doull's Essentials of Toxicology, 2e | AccessPharmacy | McGraw-Hill Medical, 2010. ,
An evaluation of the implementation of the Cramer classification scheme in the Toxtree software, SAR and QSAR in Environmental Research, vol.25, issue.5-6, pp.5-6495, 2008. ,
DOI : 10.1254/fpj.96.4_185
Chemical Studies on Tobacco Smoke LXIV. On the Analysis of Aromatic Amines in Cigarette Smoke*, Journal of Analytical Toxicology, vol.3, issue.4, pp.150-154, 1979. ,
DOI : 10.1093/jat/3.4.150
Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software, Future medicinal chemistry, vol.4, issue.15, pp.1907-1932, 2012. ,
In silico methods for predicting metabolism and mass fragmentation applied to quetiapine in liquid chromatography/time-of-flight mass spectrometry urine drug screening, Rapid communications in mass spectrometry : RCM, pp.506-514, 2009. ,
Pragmatic Approaches to Using Computational Methods To Predict Xenobiotic Metabolism, Journal of Chemical Information and Modeling, vol.53, issue.6, pp.1282-1293, 2013. ,
DOI : 10.1021/ci400050v
Genome-scale microbial in silico models: the constraints-based approach, Trends in Biotechnology, vol.21, issue.4, pp.162-169, 2003. ,
DOI : 10.1016/S0167-7799(03)00030-1
Metabolism of bisphenol a in primary cultured hepatocytes from mice, rats, and humans. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.1180-1185, 2002. ,
In silico toxicology : computational methods for the prediction of chemical toxicity, Wiley Interdisciplinary Reviews. Computational Molecular Science, vol.6, issue.2, pp.147-172, 2016. ,
Structural and practical identifiability analysis of partially observed dynamical models by exploiting the profile likelihood, Bioinformatics, vol.11, issue.15, pp.251923-1929, 2009. ,
DOI : 10.1081/PRE-120024426
Thirteen Years of Building Constraint-Based In Silico Models of Escherichia coli, Journal of Bacteriology, vol.185, issue.9, pp.2692-2699, 2003. ,
DOI : 10.1128/JB.185.9.2692-2699.2003
SyGMa: Combining Expert Knowledge and Empirical Scoring in the Prediction of Metabolites, ChemMedChem, vol.45, issue.5, pp.821-832, 2008. ,
DOI : 10.1002/cmdc.200700312
Jochem Louisse, and Ans Punt Tutorial on physiologically based kinetic modeling in molecular nutrition and food research, Molecular Nutrition & Food Research, vol.55, issue.6, pp.941-956, 2011. ,
WhichCyp: prediction of cytochromes P450 inhibition, Bioinformatics, vol.40, issue.16, pp.2051-2052, 2013. ,
DOI : 10.1093/nar/gkr1132
Stereoselective metabolism of ifosfamide by human P-450s 3a4 and 2b6. Favorable metabolic properties of Renantiomer . Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.1309-1318, 1999. ,
SOMP : web server for in silico prediction of sites of metabolism for drug-like compounds, Bioinformatics, issue.12, pp.312046-2048, 2015. ,
MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics??? Metabolites, Journal of Chemical Information and Modeling, vol.57, issue.4, pp.638-642, 2017. ,
DOI : 10.1021/acs.jcim.6b00662
Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm, Journal of Chemical Information and Modeling, vol.54, issue.2, pp.498-507, 2014. ,
DOI : 10.1021/ci400472j
The SMARTCyp cytochrome P450 metabolism prediction server, Bioinformatics, vol.26, issue.23, pp.2988-2989, 2010. ,
DOI : 10.1093/bioinformatics/btp140
SMARTCyp: A 2D Method for Prediction of Cytochrome P450-Mediated Drug Metabolism, ACS Medicinal Chemistry Letters, vol.1, issue.3, pp.96-100, 2010. ,
DOI : 10.1021/ml100016x
Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation Approaches : A Systematic Review of Published Models, Applications, and Model Verification. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.1823-1837, 2015. ,
Activation and detoxication of N-hydroxy-Trp-P-2 by glutathione and glutathione transferases, Carcinogenesis, vol.4, issue.12, pp.1551-1557, 1983. ,
DOI : 10.1093/carcin/4.12.1551
Graph Curvature for Differentiating Cancer Networks, Scientific Reports, vol.31, issue.1, p.12323, 2015. ,
DOI : 10.1307/mmj/1029003026
Development of a Whole-Body Physiologically Based Pharmacokinetic Approach to Assess the Pharmacokinetics of Drugs in Elderly Individuals, Clinical Pharmacokinetics, vol.55, issue.Suppl 3, pp.551573-1589, 2016. ,
DOI : 10.1002/jcph.579
Metabolism and DNA adduct formation of 2-acetylaminofluorene by bladder explants from human, dog, monkey, hamster and rat, Carcinogenesis, vol.5, issue.10, pp.51287-1292, 1984. ,
DOI : 10.1093/carcin/5.10.1287
DNA adducts of heterocyclic amine food mutagens: implications for mutagenesis and carcinogenesis, Carcinogenesis, vol.20, issue.3, pp.353-368, 1999. ,
DOI : 10.1021/tx980022n
Expression of CYP1A1 and CYP1A2 genes in human liver, Pharmacogenetics, vol.3, issue.5, pp.239-249, 1993. ,
DOI : 10.1097/00008571-199310000-00003
Predicting metabolic biomarkers of human inborn errors of metabolism, Molecular Systems Biology, vol.14, p.263, 2009. ,
DOI : 10.1016/j.jchromb.2004.09.023
A model for predicting likely sites of CYP3a4-mediated metabolism on drug-like molecules, Journal of Medicinal Chemistry, issue.8, pp.461330-1336, 2003. ,
Lower levels of urinary 2-amino-3,8- dimethylimidazo[4,5-f]-quinoxaline (MelQx) in humans with higher CYP1a2, Carcinogenesis, issue.11, pp.162859-2861, 1995. ,
DREAMS of metabolism, Trends in Biotechnology, vol.28, issue.10, pp.501-508, 2010. ,
In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9, Food Research International, vol.50, issue.1, pp.102-1104, 2000. ,
DOI : 10.1016/j.foodres.2012.09.027
Computational approaches to the topology, stability and dynamics of metabolic networks, Phytochemistry, vol.68, issue.16-18, pp.16-182139, 2007. ,
DOI : 10.1016/j.phytochem.2007.04.041
N-oxidative metabolism of 2-amino-3,8-dimethylimidazo[4,5-f]quinoxaline (MeIQx) in humans : excretion of the N2-glucuronide conjugate of 2-hydroxyamino-MeIQx in urine, Cancer Res, issue.20, pp.595154-5159, 1999. ,
Systems toxicology : a special issue, Chemical Research in Toxicology, vol.27, issue.3, p.311, 2014. ,
Mutagens, carcinogens, and tumor promoters in our daily food, Cancer, vol.83, issue.10, pp.1970-1984, 1982. ,
DOI : 10.1016/0027-5107(77)90151-8
Overview of carcinogenic heterocyclic amines, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, vol.376, issue.1-2, pp.211-219, 1997. ,
DOI : 10.1016/S0027-5107(97)00045-6
Mutagencarcinogens in food, with special reference to highly mutagenic pyrolytic products in broiled foods, Origins of Human Cancer, pp.1561-1577, 1977. ,
Heterocyclic amines: Mutagens/carcinogens produced during cooking of meat and fish, Cancer Science, vol.143, issue.4, pp.290-299, 2004. ,
DOI : 10.5271/sjweh.608
META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism, Journal of Chemical Information and Modeling, vol.34, issue.6, pp.1326-1333, 1994. ,
DOI : 10.1021/ci00022a015
DNA Adduct Formation of 2-Amino-9H-pyrido[2,3-b]indole and 2-Amino-3,4-dimethylimidazo[4,5-f]quinoline in Mouse Liver and Extrahepatic Tissues During a Subchronic Feeding Study, Toxicological Sciences, vol.17, issue.507, pp.248-258, 2013. ,
DOI : 10.1093/carcin/17.10.2259
site of metabolism prediction of cytochrome P450-mediated biotransformations, Expert Opinion on Drug Metabolism & Toxicology, vol.6, issue.3, pp.299-312, 2011. ,
DOI : 10.1021/jp076401j
Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach, Journal of Computer-Aided Molecular Design, vol.6, issue.6, pp.399-408, 2010. ,
DOI : 10.1007/b139087
STUDIES ON THE DIFFUSION EFFECT UPON IONIC DISTRIBUTION: II. EXPERIMENTS ON IONIC ACCUMULATION, The Journal of General Physiology, vol.21, issue.1, pp.107-122, 1937. ,
DOI : 10.1085/jgp.21.1.107
A Systematic Evaluation of the Use of Physiologically Based Pharmacokinetic Modeling for Cross-Species Extrapolation, Journal of Pharmaceutical Sciences, vol.104, issue.1, pp.191-206, 2015. ,
DOI : 10.1002/jps.24214
Risk of colorectal adenomas in relation to meat consumption , meat preparation, and genetic susceptibility in a Dutch population, Cancer causes & control : CCC, vol.15, issue.3, pp.225-236, 2004. ,
Biotransformation of Xenobiotics Applied and Systems Toxicology, General, 2009. ,
Handbook of Molecular Descriptors, 2000. ,
DOI : 10.1002/9783527613106
Separation of heteroaromatic amines in food products, Journal of Chromatography B: Biomedical Sciences and Applications, vol.747, issue.1-2, pp.171-202, 2000. ,
DOI : 10.1016/S0378-4347(00)00154-7
A multi-scale model of the whole human body based on dynamic parsimonious flux balance analysis. IFAC-PapersOnLine, 11th IFAC Symposium on Dynamics and Control of Process SystemsIncluding Biosystems DYCOPS-CAB 2016, pp.937-942, 2016. ,
The possible involvement of mutagenic and carcinogenic heteroyclic amines in human cancer. in : Skog k, alexander j, editors. acrylamide and other hazardous compounds in heat-treated foods. woodhead publisher ; boca raton, fl, Carcinogenesis, pp.296-515, 2006. ,
Metabolism and biodisposition of heterocyclic amines The role of genetic polymorphisms in metabolism of carcinogenic heterocyclic aromatic amines, Prog. Clin. Biol. Res. Current Drug Metabolism, vol.347, issue.52, pp.39-53169, 1990. ,
]quinoxaline in Humans, Chemical Research in Toxicology, vol.11, issue.3, pp.217-225, 1998. ,
DOI : 10.1021/tx9701891
Metabolic activation of carcinogenic heterocyclic aromatic amines by human liver and colon, Carcinogenesis, vol.12, issue.10, pp.121839-1845, 1991. ,
DOI : 10.1093/carcin/12.10.1839
]quinoxaline by Human and Rat Liver Microsomes and Cytochromes P450 1A2, Chemical Research in Toxicology, vol.14, issue.7, pp.14901-911, 2001. ,
DOI : 10.1021/tx010035s
Formation and biochemistry of carcinogenic heterocyclic aromatic amines in cooked meats, Toxicology Letters, vol.168, issue.3, pp.219-227, 2007. ,
DOI : 10.1016/j.toxlet.2006.10.018
Metabolism of heterocyclic aromatic amines by human hepatocytes and cytochrome P4501A2, Mutation Research/Fundamental and Molecular Mechanisms of Mutagenesis, vol.506, issue.507, pp.506-507187, 2002. ,
DOI : 10.1016/S0027-5107(02)00165-3
Metabolism and biomarkers of heterocyclic aromatic amines in molecular epidemiology studies : lessons learned from aromatic amines, Chemical Research in Toxicology, vol.24, issue.8, pp.1169-1214, 2011. ,
Importance of amine pKa and distribution coefficient in the metabolism of fluorinated propranolol analogs : metabolism by CYP1A2, Drug Metab. Dispos, vol.29, issue.11, pp.1389-1395, 2001. ,
Physiologically based kinetic models for the alkenylbenzene elemicin in rat and human and possible implications for risk assessment, Chemical Research in Toxicology, issue.11, pp.252352-2367, 2012. ,
Reverse engineering and identification in systems biology: strategies, perspectives and challenges, Journal of The Royal Society Interface, vol.34, issue.suppl_1, p.20130505, 2014. ,
DOI : 10.1093/nar/gkj092
Foreign compound metabolism capacity in man measured from metabolites of dietary caffeine, Carcinogenesis, vol.13, issue.9, pp.1561-1568, 1992. ,
DOI : 10.1093/carcin/13.9.1561
General System Theory : Foundations, Development, Applications, 1968. ,
Cruciferous vegetable consumption alters the metabolism of the dietary carcinogen 2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) in humans, Carcinogenesis, vol.25, issue.9, pp.251659-1669, 2004. ,
DOI : 10.1093/carcin/bgh164
PaxDb, a Database of Protein Abundance Averages Across All Three Domains of Life, Molecular & Cellular Proteomics, vol.6, issue.8, pp.11492-500, 2012. ,
DOI : 10.1126/science.1158441
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules, Journal of Chemical Information and Modeling, vol.28, issue.1, pp.31-36, 1988. ,
DOI : 10.1021/ci00057a005
Chemistry, Carcinogenicity, and Metabolism of 2-Fluorenamine and Related Compounds, Advances in Cancer Research, vol.5, pp.331-431, 1958. ,
DOI : 10.1016/S0065-230X(08)60415-7
Chemical Abstracts Service Chemical Registry System : History, scope, and impacts, Journal of the American Society for Information Science, vol.48, issue.4, pp.349-360, 1997. ,
Presence of Cancer-producing Substances in Roasted Food, Nature, vol.143, issue.3632, pp.984-984, 1939. ,
DOI : 10.1038/143984a0
The Chemistry Development Kit (CDK) v2.0 : atom typing, depiction , molecular formulas, and substructure searching, Journal of Cheminformatics, vol.9, p.33, 2017. ,
Development of a Physiology-Based Whole-Body Population Model for Assessing the Influence of Individual Variability on the Pharmacokinetics of Drugs, Journal of Pharmacokinetics and Pharmacodynamics, vol.38, issue.2, pp.401-431, 2007. ,
DOI : 10.5414/CPP38053
DrugBank: a knowledgebase for drugs, drug actions and drug targets, Nucleic Acids Research, vol.2, issue.suppl_1, pp.901-906, 2008. ,
DOI : 10.1021/pr0340227
DrugBank: a comprehensive resource for in silico drug discovery and exploration, Nucleic Acids Research, vol.34, issue.90001, pp.668-672, 2006. ,
DOI : 10.1093/nar/gkj067
Enabling multiscale modeling in systems medicine, Genome Medicine, vol.6, issue.3, p.21, 2014. ,
DOI : 10.1038/pr.2013.4
URL : https://hal.archives-ouvertes.fr/hal-01109002
A generalised enzyme kinetic model for predicting the behaviour of complex biochemical systems, FEBS open bio, vol.5, pp.226-239, 2015. ,
Panayiotis Constantinides , and Basil Rigas. Regioselective oxidation of phospho-nsaids by human cytochrome p450 and flavin monooxygenase isoforms : Implications for their pharmacokinetic properties and safety, pp.222-254, 2012. ,
In vitro metabolism Food Borne Carcinogens Heterocyclic Amines, pp.74-89, 2000. ,
Activation and detoxication of carcinogenic arylamines by sulfation, Princess Takamatsu Symposia, vol.23, pp.154-162, 1995. ,
Characterization of the carcinogen 2-amino-3,8-dimethylimidazo[4,5- f]quinoxaline in cooking aerosols under domestic conditions, Carcinogenesis, vol.19, issue.2, pp.359-363, 1998. ,
DOI : 10.1093/carcin/19.2.359
Development of a physiologically based pharmacokinetic model for assessment of human exposure to bisphenol A, Toxicology and Applied Pharmacology, vol.289, issue.3, pp.442-456, 2015. ,
DOI : 10.1016/j.taap.2015.10.016
PROXIMAL: a method for Prediction of Xenobiotic Metabolism, BMC Systems Biology, vol.86, issue.3, p.94, 2015. ,
DOI : 10.1016/j.bcp.2013.05.016
Evaluation of cytochrome P450 probe substrates commonly used by the pharmaceutical industry to study in vitro drug interactions. Drug Metabolism and Disposition : The Biological Fate of Chemicals, pp.1311-1319, 2002. ,
RS-Predictor: A New Tool for Predicting Sites of Cytochrome P450-Mediated Metabolism Applied to CYP 3A4, Journal of Chemical Information and Modeling, vol.51, issue.7, pp.1667-1689, 2011. ,
DOI : 10.1021/ci2000488
XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks, Journal of Chemical Information and Modeling, vol.53, issue.12, pp.3373-3383, 2013. ,
DOI : 10.1021/ci400518g
Software automation tools for increased throughput metabolic soft-spot identification in early drug discovery, Bioanalysis, vol.272, issue.10, pp.1165-1179, 2013. ,
DOI : 10.4155/bio.12.134
PBPK modeling and simulation in drug research and development, Acta Pharmaceutica Sinica B, vol.6, issue.5, pp.430-440, 2016. ,
DOI : 10.1016/j.apsb.2016.04.004
URL : https://doi.org/10.1016/j.apsb.2016.04.004
ADN des métabolites résultant de la combinaison des réactions d'Hydroxylation (Hy), de Glucuronidation (Glc), d'Acétylation (Ac), de Sulfatation (Su) et d'Oxydation (Ox), p.83 ,
MeIQx pour des concentrations initiales de MeIQx de 0.05, 0.1, 0.5 µM après 5 ,
(C) µM après 12h d'exposition, Gl pour des concentrations initiales de 0.5 (A), p.112 ,
Analyse sensitive 2D réalisée à l'aide, p.123 ,
-(hydroxyamino)-[1,1'- biphenyl]-4-yl]acetamide 0 ,
-acetamido-[1,1'- biphenyl]-4- ylamino )oxy]sulfonic acid 0, p.92 ,
Acetoxy-4-ABP N-acetyl-N-[1,1'-biphenyl]-4- ylacetamide 0, p.78 ,