메뉴 건너뛰기




Volumn 47, Issue 2, 2007, Pages 583-590

Reaction site mapping of xenobiotic biotransformations

Author keywords

[No Author keywords available]

Indexed keywords

DATA MINING; DATABASE SYSTEMS; METABOLITES; MICROORGANISMS; MOLECULAR STRUCTURE; REACTION KINETICS;

EID: 34247265434     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600376q     Document Type: Conference Paper
Times cited : (98)

References (28)
  • 2
    • 0025150366 scopus 로고
    • Theoretical Studies on Cytochrome P-450 Mediated Hydroxylation: A Predictive Model for Hydrogen Atom Abstractions
    • Korzekwa, K. R.; Jones, J. P.; Gillette, J. R. Theoretical Studies on Cytochrome P-450 Mediated Hydroxylation: A Predictive Model for Hydrogen Atom Abstractions. J. Am. Chem. Soc. 1990, 112, 7042-7046.
    • (1990) J. Am. Chem. Soc , vol.112 , pp. 7042-7046
    • Korzekwa, K.R.1    Jones, J.P.2    Gillette, J.R.3
  • 3
    • 0029128881 scopus 로고
    • The Substrate Binding Site of Human Liver Cytochrome P450'2C9: An Approach Using Designed Tienilic Acid Derivatives and Molecular Modelling
    • Mancy, A.; Broto, P.; Dijols, S.; Dansette, P. M.; Mansuy, D. The Substrate Binding Site of Human Liver Cytochrome P450'2C9: An Approach Using Designed Tienilic Acid Derivatives and Molecular Modelling. Biochemistry 1995, 34, 10365-10375.
    • (1995) Biochemistry , vol.34 , pp. 10365-10375
    • Mancy, A.1    Broto, P.2    Dijols, S.3    Dansette, P.M.4    Mansuy, D.5
  • 6
    • 0033533750 scopus 로고    scopus 로고
    • Novel Approach to Predicting P450 Mediated Drug Metabolism. Development of Combined Protein and Pharmacophore Model for CYP2D6
    • de Groot, M. J.; Ackland, M: Home, V.; Alexander, A.; Barry, J. Novel Approach to Predicting P450 Mediated Drug Metabolism. Development of Combined Protein and Pharmacophore Model for CYP2D6. J. Med. Chem. 1999, 42, 4062-4070.
    • (1999) J. Med. Chem , vol.42 , pp. 4062-4070
    • de Groot, M.J.1    Ackland, M.2    Home, V.3    Alexander, A.4    Barry, J.5
  • 7
    • 0032985950 scopus 로고    scopus 로고
    • Cytochrome P450 Substrate Specificities, Substrate Structural Templates and Enzyme Active Site Geometries
    • Lewis, D. F.; Dickins, M.; Eddershaw, P. J.; Tarbit, M. H.; Goldfarb, P. S. Cytochrome P450 Substrate Specificities, Substrate Structural Templates and Enzyme Active Site Geometries. Drug Metab. Drug Interact. 1999, 15, 1-49.
    • (1999) Drug Metab. Drug Interact , vol.15 , pp. 1-49
    • Lewis, D.F.1    Dickins, M.2    Eddershaw, P.J.3    Tarbit, M.H.4    Goldfarb, P.S.5
  • 9
    • 0036589487 scopus 로고    scopus 로고
    • New Methods in Predicting Metabolism
    • Boyer, S.; Zamora, I. New Methods in Predicting Metabolism. J. Camput.-Aided Mol. Des. 2002, 16, 403-413.
    • (2002) J. Camput.-Aided Mol. Des , vol.16 , pp. 403-413
    • Boyer, S.1    Zamora, I.2
  • 10
    • 0038440502 scopus 로고    scopus 로고
    • Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9
    • Zamora, I.; Afzelius, L.; Cruciani, G. Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9. J. Med. Chem. 2003, 46 (12), 2313-2324.
    • (2003) J. Med. Chem , vol.46 , Issue.12 , pp. 2313-2324
    • Zamora, I.1    Afzelius, L.2    Cruciani, G.3
  • 11
    • 0036136527 scopus 로고    scopus 로고
    • Computational Models for Cytochrome P450. A Predictive Electronic Model for Aromatic Oxidation and Hydrogen Atom Abstraction
    • Jones, J. P.; Mysinger, M.; Korzekwa, K. R. Computational Models for Cytochrome P450. A Predictive Electronic Model for Aromatic Oxidation and Hydrogen Atom Abstraction. Drug Metab. Dispos. 2002, 30, 7-12.
    • (2002) Drug Metab. Dispos , vol.30 , pp. 7-12
    • Jones, J.P.1    Mysinger, M.2    Korzekwa, K.R.3
  • 13
    • 0032619762 scopus 로고    scopus 로고
    • Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR and METEOR
    • Greene, N.; Judson, P. N.; Langowski, J. J.; Marchant, C. A. Knowledge-Based Expert Systems for Toxicity and Metabolism Prediction: DEREK, StAR and METEOR. SAR QSAR Environ. Res. 1999, 10 (2-3), 299-314.
    • (1999) SAR QSAR Environ. Res , vol.10 , Issue.2-3 , pp. 299-314
    • Greene, N.1    Judson, P.N.2    Langowski, J.J.3    Marchant, C.A.4
  • 14
    • 34247260049 scopus 로고    scopus 로고
    • Darvas, F.; Marakhazi, S.; Kormos, P.; Kulkarni, G.; Kalasz, H.; Papp, A. Databases and High Troughput Testing during Drug Design and Development. In Drug Metabolism; Erhard, P. E., Ed.; Blackwell Science: Gamburg, U. K., 1999; pp 237-270.
    • Darvas, F.; Marakhazi, S.; Kormos, P.; Kulkarni, G.; Kalasz, H.; Papp, A. Databases and High Troughput Testing during Drug Design and Development. In Drug Metabolism; Erhard, P. E., Ed.; Blackwell Science: Gamburg, U. K., 1999; pp 237-270.
  • 15
    • 0037249499 scopus 로고    scopus 로고
    • The University of Minnesota Biocatalysis/Biodegradation Database: Post-Genomic Data Mining
    • Ellis, L. B. M.; Hou, B. K.; Kang, W.; Wackelt, L. P. The University of Minnesota Biocatalysis/Biodegradation Database: Post-Genomic Data Mining. Nucleic Acids Res. 2003, 31 (1), 262-265.
    • (2003) Nucleic Acids Res , vol.31 , Issue.1 , pp. 262-265
    • Ellis, L.B.M.1    Hou, B.K.2    Kang, W.3    Wackelt, L.P.4
  • 16
    • 1842430781 scopus 로고    scopus 로고
    • Mekenyan, O. G.; Dimitrov, S. D.; Pavlov, T. S.; Veith, G. D. A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The TIMES Heuristic Modelling Framework. Curr. Pharm. Des. 2004, 10, 1273-1293.
    • Mekenyan, O. G.; Dimitrov, S. D.; Pavlov, T. S.; Veith, G. D. A Systematic Approach to Simulating Metabolism in Computational Toxicology. I. The TIMES Heuristic Modelling Framework. Curr. Pharm. Des. 2004, 10, 1273-1293.
  • 17
    • 34247213482 scopus 로고    scopus 로고
    • MDL ISIS Base; ISIS Draw; Metabolite Database; MDL Information Systems Inc.; San Ramon, CA. URL: http://www.mdl.com/. MOL file format is described in http://www.mdl.com/downloads/public/ctfile/ctfile.pdf (accessed Feb 2006).
    • MDL ISIS Base; ISIS Draw; Metabolite Database; MDL Information Systems Inc.; San Ramon, CA. URL: http://www.mdl.com/. MOL file format is described in http://www.mdl.com/downloads/public/ctfile/ctfile.pdf (accessed Feb 2006).
  • 18
    • 0036628547 scopus 로고    scopus 로고
    • Novel Methods for the Prediction of pKa. logP and logD
    • Xing, L.; Glen, R. C. Novel Methods for the Prediction of pKa. logP and logD. J. Chem. Inf. Comput. Sci. 2002, 42 (4), 796-805.
    • (2002) J. Chem. Inf. Comput. Sci , vol.42 , Issue.4 , pp. 796-805
    • Xing, L.1    Glen, R.C.2
  • 19
    • 0038512085 scopus 로고    scopus 로고
    • Predicting pKa by Molecular Tree Structured Fingerprints and PLS
    • Xing, L.; Glen, R. C.; Clark, R. D. Predicting pKa by Molecular Tree Structured Fingerprints and PLS. J. Chem. Inf. Comput. Sci. 2003, 43 (3), 870-879.
    • (2003) J. Chem. Inf. Comput. Sci , vol.43 , Issue.3 , pp. 870-879
    • Xing, L.1    Glen, R.C.2    Clark, R.D.3
  • 20
    • 1842690601 scopus 로고    scopus 로고
    • Molecular Similarity Searching using Atom Environments, Information-Based Feature Selection and a Naïve Bayesian Classifier
    • Bender, A.; Mussa, H. Y.; Glen, R. C. Molecular Similarity Searching using Atom Environments, Information-Based Feature Selection and a Naïve Bayesian Classifier. J. Chem. Inf. Comput. Sci. 2004, 44 (1), 170-178.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , Issue.1 , pp. 170-178
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3
  • 21
    • 5544290537 scopus 로고    scopus 로고
    • Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
    • Bender, A.; Mussa, H. Y.; Glen, R. C.; Reiling, S. J. Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance. J. Chem. Inf. Comput. Sci. 2004, 44 (5), 1708-1718.
    • (2004) J. Chem. Inf. Comput. Sci , vol.44 , Issue.5 , pp. 1708-1718
    • Bender, A.1    Mussa, H.Y.2    Glen, R.C.3    Reiling, S.J.4
  • 22
    • 10844249112 scopus 로고    scopus 로고
    • Molecular Surface Point Environments Applied to Virtual Screening and the Elucidation of Binding Patterns
    • Bender, A.; Mussa, H. Y.; Gill, G. S.; Glen, R. C. Molecular Surface Point Environments Applied to Virtual Screening and the Elucidation of Binding Patterns. J. Med. Chem. 2004, 47, 6569-6583.
    • (2004) J. Med. Chem , vol.47 , pp. 6569-6583
    • Bender, A.1    Mussa, H.Y.2    Gill, G.S.3    Glen, R.C.4
  • 23
    • 34247265058 scopus 로고    scopus 로고
    • accessed Feb 2006
    • Open Babel, http://openbabel.sourceforge.net (accessed Feb 2006).
    • Open Babel
  • 24
    • 84988115618 scopus 로고
    • Validation of the General Purpose Tripos 5.2 Force Field
    • Clark, M.; Cramer, R. D., III; Van Opdenbosch, N. Validation of the General Purpose Tripos 5.2 Force Field. J. Comput. Chem. 1989, 10, 982-1012.
    • (1989) J. Comput. Chem , vol.10 , pp. 982-1012
    • Clark, M.1    Cramer III, R.D.2    Van Opdenbosch, N.3
  • 25
    • 34247201685 scopus 로고    scopus 로고
    • OpenEye Scientific Software, OEChem Toolkit, accessed Feb 2006
    • OpenEye Scientific Software - OEChem Toolkit, http://www.eye-sopen.com/ products/toolkits/oechem.html (accessed Feb 2006).
  • 26
    • 34247183239 scopus 로고    scopus 로고
    • accessed Feb 2006
    • RasMol. http://www.umass.edu/microbio/rasmol/ (accessed Feb 2006).
    • RasMol
  • 28
    • 0037046521 scopus 로고    scopus 로고
    • Development of a Combined Protein and Pharmacophore Model for Cytochrome P450 2C9
    • de Groot, M. J.; Alex, A. A.; Jones, B. C. Development of a Combined Protein and Pharmacophore Model for Cytochrome P450 2C9. J. Med. Chem. 2002, 45, 1983-1993.
    • (2002) J. Med. Chem , vol.45 , pp. 1983-1993
    • de Groot, M.J.1    Alex, A.A.2    Jones, B.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.