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Volumn 2, Issue 4, 2006, Pages 545-557

Structure-based methods for the prediction of drug metabolism

Author keywords

Bioavailability; Biotransformation; Expert systems; Homology modelling; Metabolism; Pharmacokinetics; Prediction; QSAR; Quantitative structure activity relationship

Indexed keywords

DRUG ABSORPTION; DRUG BIOAVAILABILITY; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; HUMAN; METABOLITE; METHODOLOGY; NONHUMAN; PHARMACOPHORE; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REVIEW; STRUCTURAL HOMOLOGY; ALGORITHM; COMPUTER SIMULATION; EXPERT SYSTEM; METABOLISM; PREDICTION AND FORECASTING; STRUCTURE ACTIVITY RELATION;

EID: 33747868711     PISSN: 17425255     EISSN: None     Source Type: Journal    
DOI: 10.1517/17425255.2.4.545     Document Type: Review
Times cited : (41)

References (89)
  • 1
    • 33846327470 scopus 로고    scopus 로고
    • Prediction of pharmacokinetic parameters in drug design and toxicology
    • MTD Cronin, DJ Livingstone Eds, CRC Press, Boca Raton, FL, USA
    • DUFFY JC: Prediction of pharmacokinetic parameters in drug design and toxicology. In: Predicting Chemical Toxicity and Fate. MTD Cronin, DJ Livingstone (Eds), CRC Press, Boca Raton, FL, USA (2004):229-261.
    • (2004) Predicting Chemical Toxicity and Fate , pp. 229-261
    • DUFFY, J.C.1
  • 3
    • 0036234783 scopus 로고    scopus 로고
    • High-throughput and in silico techniques in drug metabolism and pharmacokinetics
    • VAN DE WATERBEEMD H: High-throughput and in silico techniques in drug metabolism and pharmacokinetics. Curr. Opin Drug Disc. Devel. (2002) 5:33-43.
    • (2002) Curr. Opin Drug Disc. Devel , vol.5 , pp. 33-43
    • VAN DE WATERBEEMD, H.1
  • 4
    • 0346391120 scopus 로고    scopus 로고
    • Pharmacokinetic parameter prediction from drug structure using artificial neural networks
    • TURNER JV, MADDALENA DJ, CUTLER DJ: Pharmacokinetic parameter prediction from drug structure using artificial neural networks. Int. J. Pharmacol. (2004) 270:209-219.
    • (2004) Int. J. Pharmacol , vol.270 , pp. 209-219
    • TURNER, J.V.1    MADDALENA, D.J.2    CUTLER, D.J.3
  • 5
    • 17444411955 scopus 로고    scopus 로고
    • DE GRAAF C, VERMEULEN NPE, FEENSTRA KA: Cytochrome P450 in silico: an integrative modeling approach. J. Med. Chem. (2005) 48:2725-2755. Expansive overview of the use of molecular modelling techniques to predict interactions with CYPs.
    • DE GRAAF C, VERMEULEN NPE, FEENSTRA KA: Cytochrome P450 in silico: an integrative modeling approach. J. Med. Chem. (2005) 48:2725-2755. Expansive overview of the use of molecular modelling techniques to predict interactions with CYPs.
  • 6
    • 0037204549 scopus 로고    scopus 로고
    • Pharmacophore modeling of cytochromes P450
    • DE GROOT MJ, EKINS S: Pharmacophore modeling of cytochromes P450. Adv. Drug Del. Rev. (2002) 54:367-383.
    • (2002) Adv. Drug Del. Rev , vol.54 , pp. 367-383
    • DE GROOT, M.J.1    EKINS, S.2
  • 7
    • 10644249977 scopus 로고    scopus 로고
    • In silico methods for predicting ligand binding determinants of cytochromes P450
    • DE GROOT MJ, KIRTON SB, SUTCLIFFE MJ: In silico methods for predicting ligand binding determinants of cytochromes P450. Curr. Topics Med. Chem. (2004) 4:1803-1824.
    • (2004) Curr. Topics Med. Chem , vol.4 , pp. 1803-1824
    • DE GROOT, M.J.1    KIRTON, S.B.2    SUTCLIFFE, M.J.3
  • 9
    • 0038544619 scopus 로고    scopus 로고
    • In silico approaches to predicting drug metabolism, toxicology and beyond
    • EKINS S: In silico approaches to predicting drug metabolism, toxicology and beyond. Biochem. Soc. Trans. (2003) 31:611-614.
    • (2003) Biochem. Soc. Trans , vol.31 , pp. 611-614
    • EKINS, S.1
  • 12
    • 30344455919 scopus 로고    scopus 로고
    • In silico techniques for the study and prediction of xenobiotic metabolism: A review
    • Useful overview of some expert systems, drawing comparisons and evaluating the methods
    • KULKARNI SA, ZHU J, BLECHINGER S: In silico techniques for the study and prediction of xenobiotic metabolism: a review. Xenobiotica (2005) 35:955-973. Useful overview of some expert systems, drawing comparisons and evaluating the methods.
    • (2005) Xenobiotica , vol.35 , pp. 955-973
    • KULKARNI, S.A.1    ZHU, J.2    BLECHINGER, S.3
  • 13
    • 0037204551 scopus 로고    scopus 로고
    • Computer systems for the prediction of xenobiotic metabolism
    • Good description of the commercially available expert systems for the prediction of metabolism
    • LANGOWSKI J, LONG A: Computer systems for the prediction of xenobiotic metabolism. Adv. Drug Del. Rev. (2002) 54:407-415. Good description of the commercially available expert systems for the prediction of metabolism.
    • (2002) Adv. Drug Del. Rev , vol.54 , pp. 407-415
    • LANGOWSKI, J.1    LONG, A.2
  • 14
    • 0242573207 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships (QSARs) for substrates of human cytochromes P450CYP2 family enzymes
    • LEWIS DFV: Quantitative structure-activity relationships (QSARs) for substrates of human cytochromes P450CYP2 family enzymes. Toxicol. In Vitro (2004) 18:89-97.
    • (2004) Toxicol. In Vitro , vol.18 , pp. 89-97
    • LEWIS, D.F.V.1
  • 15
    • 0142057081 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships for predicting metabolism and modeling cytochrome P450 enzyme activities
    • LONG A, WALKER JD: Quantitative structure-activity relationships for predicting metabolism and modeling cytochrome P450 enzyme activities. Environ. Toxicol. Chem. (2003) 22:1894-1899.
    • (2003) Environ. Toxicol. Chem , vol.22 , pp. 1894-1899
    • LONG, A.1    WALKER, J.D.2
  • 16
    • 0142042800 scopus 로고    scopus 로고
    • Prediction of human drug metabolizing enzyme induction
    • MANKOWSKI DC, EKINS S: Prediction of human drug metabolizing enzyme induction. Curr. Drug Metab. (2003) 4:381-391.
    • (2003) Curr. Drug Metab , vol.4 , pp. 381-391
    • MANKOWSKI, D.C.1    EKINS, S.2
  • 17
    • 18244405359 scopus 로고    scopus 로고
    • In silico modelling of ADMET - a minireview of work from 2000 to 2004
    • NORINDER U: In silico modelling of ADMET - a minireview of work from 2000 to 2004. SAR QSAR Environ. Res. (2005) 16:1-11.
    • (2005) SAR QSAR Environ. Res , vol.16 , pp. 1-11
    • NORINDER, U.1
  • 18
    • 12244307373 scopus 로고    scopus 로고
    • Computer-based methods for the prediction of chemical metabolism and biotransformation within biological organisms
    • MTD Cronin, DJ Livingstone (Eds, CRC Press, Boca Raton, FL, USA , Excellent recent review on all aspects of structure-based metabolism prediction
    • PAYNE MP: Computer-based methods for the prediction of chemical metabolism and biotransformation within biological organisms. In: Predicting Chemical Toxicity and Fate. MTD Cronin, DJ Livingstone (Eds), CRC Press, Boca Raton, FL, USA (2004):205-227. Excellent recent review on all aspects of structure-based metabolism prediction.
    • (2004) Predicting Chemical Toxicity and Fate , pp. 205-227
    • PAYNE, M.P.1
  • 19
    • 13944274619 scopus 로고    scopus 로고
    • Clinical and toxicological relevance of CYP2C9: Drug-drug interactions and pharmacogenetics
    • RETTIE AE, JONES JP: Clinical and toxicological relevance of CYP2C9: drug-drug interactions and pharmacogenetics. Ann. Rev. Pharmacol. Toxicol. (2005) 45:477-494.
    • (2005) Ann. Rev. Pharmacol. Toxicol , vol.45 , pp. 477-494
    • RETTIE, A.E.1    JONES, J.P.2
  • 20
    • 2942586818 scopus 로고    scopus 로고
    • Quantitative structure-toxicity relationships by accelerated cytotoxicity mechanism screening
    • SIRAKI AG, CHEVALDINA T, MORIDANI MY, O'BRIEN PJ: Quantitative structure-toxicity relationships by accelerated cytotoxicity mechanism screening. Curr. Opin. Drug Disc. Devel. (2004) 7:118-125.
    • (2004) Curr. Opin. Drug Disc. Devel , vol.7 , pp. 118-125
    • SIRAKI, A.G.1    CHEVALDINA, T.2    MORIDANI, M.Y.3    O'BRIEN, P.J.4
  • 21
    • 2942585265 scopus 로고    scopus 로고
    • Towards integrated ADME prediction: Past, present and future directions for modelling metabolism by UDP-glucuronosyltransferees
    • SMITH PA, SORICH MJ, LOW LSC, MCKINNON RA, MINERS JO: Towards integrated ADME prediction: past, present and future directions for modelling metabolism by UDP-glucuronosyltransferees. J. Mol. Graphics Mod. (2004) 22:507-517.
    • (2004) J. Mol. Graphics Mod , vol.22 , pp. 507-517
    • SMITH, P.A.1    SORICH, M.J.2    LOW, L.S.C.3    MCKINNON, R.A.4    MINERS, J.O.5
  • 22
    • 0002565849 scopus 로고    scopus 로고
    • Structure-metabolism relations and the challenge of predicting biotransformation
    • B Testa, H van de Waterbeemd, G Folkers, R Guy (Eds, Wiley-VCH, Weinheim, Germany , Useful review of QSAR in metabolism and general principles
    • TESTA B, CRUCIANI G: Structure-metabolism relations and the challenge of predicting biotransformation. In: Pharmacokinetic Optimization in Drug Research: Biological, Physicochemical, and Computational Strategies. B Testa, H van de Waterbeemd, G Folkers, R Guy (Eds), Wiley-VCH, Weinheim, Germany (2001):65-84. Useful review of QSAR in metabolism and general principles.
    • (2001) Pharmacokinetic Optimization in Drug Research: Biological, Physicochemical, and Computational Strategies , pp. 65-84
    • TESTA, B.1    CRUCIANI, G.2
  • 23
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: Towards prediction paradise?
    • A good starting point for information on the issues of metabolism and its assessment in drug discovery
    • VAN DE WATERBEEMD H, GIFFORD E: ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discov. (2003) 2:192-204. A good starting point for information on the issues of metabolism and its assessment in drug discovery.
    • (2003) Nat. Rev. Drug Discov , vol.2 , pp. 192-204
    • VAN DE WATERBEEMD, H.1    GIFFORD, E.2
  • 24
    • 0038004636 scopus 로고    scopus 로고
    • Clinical biomarkers in drug discovery and development
    • FRANK R, HARGREAVES R: Clinical biomarkers in drug discovery and development. Nat. Rev. Drug Discov. (2003) 2:566-580.
    • (2003) Nat. Rev. Drug Discov , vol.2 , pp. 566-580
    • FRANK, R.1    HARGREAVES, R.2
  • 25
    • 29144471861 scopus 로고    scopus 로고
    • Druggability: Selecting optimised drug candidates
    • SUGIYAMA Y: Druggability: selecting optimised drug candidates. Drug Discov. Today (2005) 10:1577-1579.
    • (2005) Drug Discov. Today , vol.10 , pp. 1577-1579
    • SUGIYAMA, Y.1
  • 26
    • 0032412479 scopus 로고    scopus 로고
    • Molecular structure-based prediction of the toxicokinetics of inhaled vapors in humans
    • POULIN P, KRISHNAN K: Molecular structure-based prediction of the toxicokinetics of inhaled vapors in humans. Int. J. Toxicol. (1999) 18:7-18.
    • (1999) Int. J. Toxicol , vol.18 , pp. 7-18
    • POULIN, P.1    KRISHNAN, K.2
  • 27
    • 78650554273 scopus 로고    scopus 로고
    • Toxicological information for use in predictive modeling: Quality, sources and databases
    • C Helma Ed, Taylor & Francis, Boca Raton, FL, USA
    • CRONIN MTD: Toxicological information for use in predictive modeling: quality, sources and databases. In: Predictive Toxicology. C Helma (Ed.), Taylor & Francis, Boca Raton, FL, USA (2005):93-133.
    • (2005) Predictive Toxicology , pp. 93-133
    • MTD, C.1
  • 29
    • 0043234176 scopus 로고    scopus 로고
    • Modeling of human cytochrome P450-mediated drug metabolism using unsupervised machine learning approach
    • KOROLEV D, BALAKIN KV, NIKOLSKY Y et al.: Modeling of human cytochrome P450-mediated drug metabolism using unsupervised machine learning approach. J. Med. Chem. (2003) 46:3631-3643.
    • (2003) J. Med. Chem , vol.46 , pp. 3631-3643
    • KOROLEV, D.1    BALAKIN, K.V.2    NIKOLSKY, Y.3
  • 30
    • 0038407692 scopus 로고    scopus 로고
    • A hierarchical QSAR model for urinary excretion of drugs in humans as a predictive tool for biotransformation
    • MANGA N, DUFFY JC, ROWE PH, CRONIN MTD: A hierarchical QSAR model for urinary excretion of drugs in humans as a predictive tool for biotransformation. QSAR Comb. Sci. (2003) 22:263-273.
    • (2003) QSAR Comb. Sci , vol.22 , pp. 263-273
    • MANGA, N.1    DUFFY, J.C.2    ROWE, P.H.3    CRONIN, M.T.D.4
  • 31
    • 0035114457 scopus 로고    scopus 로고
    • COMPACT: A structural approach to the modelling of cytochromes P450 and their interactions with xenobiotics
    • LEWIS DFV: COMPACT: a structural approach to the modelling of cytochromes P450 and their interactions with xenobiotics. J. Chem. Technol. Biotechnol. (2001) 76:237-244.
    • (2001) J. Chem. Technol. Biotechnol , vol.76 , pp. 237-244
    • LEWIS, D.F.V.1
  • 33
    • 21044448353 scopus 로고    scopus 로고
    • Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52
    • NETZEVA TI, WORTH AP, ALDENBERG T et al.: Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM Workshop 52. Altern. Lab. Anim. (2005) 33:155-173.
    • (2005) Altern. Lab. Anim , vol.33 , pp. 155-173
    • NETZEVA, T.I.1    WORTH, A.P.2    ALDENBERG, T.3
  • 34
    • 0025804094 scopus 로고
    • Structure-metabolism relationships in the hydrolysis of nicotinate esters by rat liver and brain subcellular fractions
    • DURRER A, WALTHER B, RACCIATTI A, BOSS G, TESTA B: Structure-metabolism relationships in the hydrolysis of nicotinate esters by rat liver and brain subcellular fractions. Pharm. Res. (1991) 8:832-839.
    • (1991) Pharm. Res , vol.8 , pp. 832-839
    • DURRER, A.1    WALTHER, B.2    RACCIATTI, A.3    BOSS, G.4    TESTA, B.5
  • 35
    • 33746175746 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships (QSARs) in CYP3A4 inhibitors: The importance of lipophilic character and hydrogen bonding
    • LEWIS DFV, LAKE BG, DICKINS M: Quantitative structure-activity relationships (QSARs) in CYP3A4 inhibitors: the importance of lipophilic character and hydrogen bonding. J. Enz. Inhib. Med. Chem. (2006) 21:127-132.
    • (2006) J. Enz. Inhib. Med. Chem , vol.21 , pp. 127-132
    • LEWIS, D.F.V.1    LAKE, B.G.2    DICKINS, M.3
  • 36
    • 27144494583 scopus 로고    scopus 로고
    • Modelling enzyme reaction mechanisms, specificity and catalysis
    • MULHOLLAND AJ: Modelling enzyme reaction mechanisms, specificity and catalysis. Drug Disc. Today (2005) 10:1393-1402.
    • (2005) Drug Disc. Today , vol.10 , pp. 1393-1402
    • MULHOLLAND, A.J.1
  • 37
    • 0036025446 scopus 로고    scopus 로고
    • Quantum mechanical methods for enzyme kinetics
    • GAO JL, TRUHLAR DG: Quantum mechanical methods for enzyme kinetics. Ann. Rev. Phys. Chem. (2002) 53:467-505.
    • (2002) Ann. Rev. Phys. Chem , vol.53 , pp. 467-505
    • GAO, J.L.1    TRUHLAR, D.G.2
  • 38
    • 10844224317 scopus 로고    scopus 로고
    • Cytochromes P450 in the bioactivation of chemicals
    • IOANNIDES C, LEWIS DFV: Cytochromes P450 in the bioactivation of chemicals. Curr. Topics Med. Chem. (2004) 4:1767-1788.
    • (2004) Curr. Topics Med. Chem , vol.4 , pp. 1767-1788
    • IOANNIDES, C.1    LEWIS, D.F.V.2
  • 39
    • 0033576649 scopus 로고    scopus 로고
    • Quantitative structure-metabolism relationships: Steric and nonsteric effects in the enzymatic hydrolysis of non-congener carboxylic esters
    • BUCHWALD P, BODOR N: Quantitative structure-metabolism relationships: steric and nonsteric effects in the enzymatic hydrolysis of non-congener carboxylic esters. J. Med. Chem. (1999) 42:5160-5168.
    • (1999) J. Med. Chem , vol.42 , pp. 5160-5168
    • BUCHWALD, P.1    BODOR, N.2
  • 40
    • 0142074691 scopus 로고    scopus 로고
    • bind) for human P450 substrates
    • bind) for human P450 substrates. Curr. Drug Metab. (2003) 4:331-340.
    • (2003) Curr. Drug Metab , vol.4 , pp. 331-340
    • DFV, L.1
  • 41
    • 8344277344 scopus 로고    scopus 로고
    • Building QSAR models: A practical guide
    • MTD Cronin, DJ Livingstone Eds, CRC Press, Boca Raton, FL, USA
    • LIVINGSTONE DJ: Building QSAR models: a practical guide. In: Predicting Chemical Toxicity and Fate. MTD Cronin, DJ Livingstone (Eds), CRC Press, Boca Raton, FL, USA (2004):151-170.
    • (2004) Predicting Chemical Toxicity and Fate , pp. 151-170
    • LIVINGSTONE, D.J.1
  • 42
    • 27744532259 scopus 로고    scopus 로고
    • In silico prediction of pharmacokinetic properties
    • HASHIDA M: In silico prediction of pharmacokinetic properties. Yakugaku Zassh - J. Pharm. Soc. Japan (2005) 125:853-861.
    • (2005) Yakugaku Zassh - J. Pharm. Soc. Japan , vol.125 , pp. 853-861
    • HASHIDA, M.1
  • 43
    • 0345117343 scopus 로고    scopus 로고
    • Comparison of linear and nonlinear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms
    • SORICH MJ, MINERS JO, MCKINNON RA, WINKLER DA, BURDEN FR, SMITH PA: Comparison of linear and nonlinear classification algorithms for the prediction of drug and chemical metabolism by human UDP-glucuronosyltransferase isoforms. J. Chem. Inf. Comp. Sci. (2003) 43:2019-2024.
    • (2003) J. Chem. Inf. Comp. Sci , vol.43 , pp. 2019-2024
    • SORICH, M.J.1    MINERS, J.O.2    MCKINNON, R.A.3    WINKLER, D.A.4    BURDEN, F.R.5    SMITH, P.A.6
  • 44
    • 20544460560 scopus 로고    scopus 로고
    • Prediction of human cytochrome P450 inhibition using support vector machines
    • KRIEGL JM, ARNHOLD T, BECK B, FOX T: Prediction of human cytochrome P450 inhibition using support vector machines. QSAR Comb. Sci. (2005) 24:491-502.
    • (2005) QSAR Comb. Sci , vol.24 , pp. 491-502
    • KRIEGL, J.M.1    ARNHOLD, T.2    BECK, B.3    FOX, T.4
  • 45
    • 23844460948 scopus 로고    scopus 로고
    • Prediction of cytochrome P450 3A4, 2D6 and 2C9 inhibitors and substrates by using support vector machines
    • YAP CW, CHEN YZ: Prediction of cytochrome P450 3A4, 2D6 and 2C9 inhibitors and substrates by using support vector machines. J. Chem. Inf. Model. (2005) 45:982-992.
    • (2005) J. Chem. Inf. Model , vol.45 , pp. 982-992
    • YAP, C.W.1    CHEN, Y.Z.2
  • 46
    • 0038121705 scopus 로고    scopus 로고
    • Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates
    • SHEN M, XIAO YD, GOLBRAIKH A, GOMBAR VK, TROPSHA A: Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates. J. Med. Chem. (2003) 46:3013-3020.
    • (2003) J. Med. Chem , vol.46 , pp. 3013-3020
    • SHEN, M.1    XIAO, Y.D.2    GOLBRAIKH, A.3    GOMBAR, V.K.4    TROPSHA, A.5
  • 47
    • 10344230435 scopus 로고    scopus 로고
    • Molecular similarity: A key technique in molecular informatics
    • BENDER A, GLEN RC: Molecular similarity: a key technique in molecular informatics. Org. Biomol. Chem. (2004) 2:3204-3218.
    • (2004) Org. Biomol. Chem , vol.2 , pp. 3204-3218
    • BENDER, A.1    GLEN, R.C.2
  • 48
    • 0034962557 scopus 로고    scopus 로고
    • EKlNS S, DE GROOT MJ, JONES JP: Pharmacophore and three-dimensional quantitative structure-activity relationship methods for modeling cytochrome P450 active sites. Drug Metab. Dispos. (2001) 29:936-944. An excellent review of pharmacophores and modelling methods for cytochrome P450.
    • EKlNS S, DE GROOT MJ, JONES JP: Pharmacophore and three-dimensional quantitative structure-activity relationship methods for modeling cytochrome P450 active sites. Drug Metab. Dispos. (2001) 29:936-944. An excellent review of pharmacophores and modelling methods for cytochrome P450.
  • 49
    • 0033856020 scopus 로고    scopus 로고
    • Three- and four-dimensional-quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors
    • EKINS S, BRAVI G, BINKLEY S et al.: Three- and four-dimensional-quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. Drug Metab. Dispos. (2000) 28:994-1002.
    • (2000) Drug Metab. Dispos , vol.28 , pp. 994-1002
    • EKINS, S.1    BRAVI, G.2    BINKLEY, S.3
  • 50
    • 0032849040 scopus 로고    scopus 로고
    • Three- and four-dimensional-quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors
    • EKINS S, BRAVI G, BINKLEY S et al.: Three- and four-dimensional-quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors. Pharmacogenetics (1999) 9:477-489.
    • (1999) Pharmacogenetics , vol.9 , pp. 477-489
    • EKINS, S.1    BRAVI, G.2    BINKLEY, S.3
  • 51
    • 22344436138 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationship analysis of cytochromes P450: Effect of incorporating higher-affinity ligands and potential new applications
    • LOCUSON CW, WAHLSTROM JL: Three-dimensional quantitative structure-activity relationship analysis of cytochromes P450: effect of incorporating higher-affinity ligands and potential new applications. Drug Metab. Dispos. (2005) 33:873-878.
    • (2005) Drug Metab. Dispos , vol.33 , pp. 873-878
    • LOCUSON, C.W.1    WAHLSTROM, J.L.2
  • 52
    • 20144370197 scopus 로고    scopus 로고
    • Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors
    • KORHÔNEN LE, RAHNASTO M, MAHONEN NJ: Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors. J. Med. Chem. (2005) 48:3808-3815.
    • (2005) J. Med. Chem , vol.48 , pp. 3808-3815
    • KORHÔNEN, L.E.1    RAHNASTO, M.2    MAHONEN, N.J.3
  • 53
    • 0345282980 scopus 로고    scopus 로고
    • Comparative molecular field analysis and QSAR on substrates binding to cytochrome P450 2D6
    • HAJI-MOMENIAN S, RIEGER JM, MACDONALD TL, BROWN ML: Comparative molecular field analysis and QSAR on substrates binding to cytochrome P450 2D6. Bioorg. Med. Chem. (2003) 11:5545-5554.
    • (2003) Bioorg. Med. Chem , vol.11 , pp. 5545-5554
    • HAJI-MOMENIAN, S.1    RIEGER, J.M.2    MACDONALD, T.L.3    BROWN, M.L.4
  • 54
    • 30144439112 scopus 로고    scopus 로고
    • A comparative molecular field analysis-based approach to prediction of sulfotransferase catalytic specificity
    • SHARMA V, DUFFEL MW: A comparative molecular field analysis-based approach to prediction of sulfotransferase catalytic specificity. Phase II Conjugation Enz. Transport Sys. (2005) 400:249-270.
    • (2005) Phase II Conjugation Enz. Transport Sys , vol.400 , pp. 249-270
    • SHARMA, V.1    DUFFEL, M.W.2
  • 55
    • 30444446362 scopus 로고    scopus 로고
    • Protein-structure prediction by recombination of fragments
    • BUJNICKI JM: Protein-structure prediction by recombination of fragments. Chembiochem (2006) 7:19-27.
    • (2006) Chembiochem , vol.7 , pp. 19-27
    • BUJNICKI, J.M.1
  • 56
    • 32544442508 scopus 로고    scopus 로고
    • Cytochrome P450 structures and their substrate interactions
    • LEWIS DFV, ITO Y, GOLDFARB PS: Cytochrome P450 structures and their substrate interactions. Drug Devel. Res. (2005) 66:19-24.
    • (2005) Drug Devel. Res , vol.66 , pp. 19-24
    • LEWIS, D.F.V.1    ITO, Y.2    GOLDFARB, P.S.3
  • 57
    • 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) 46:2313-2324.
    • (2003) J. Med. Chem , vol.46 , pp. 2313-2324
    • ZAMORA, I.1    AFZELIUS, L.2    CRUCIANI, G.3
  • 58
    • 6044232040 scopus 로고    scopus 로고
    • Validation of model of cytochrome P450 2D6: An in silico tool for predicting metabolism and inhibition
    • KEMP CA, FLANAGAN JU, VAN ELDIK AJ et al.: Validation of model of cytochrome P450 2D6: an in silico tool for predicting metabolism and inhibition. J. Med. Chem. (2004) 47:5340-5346.
    • (2004) J. Med. Chem , vol.47 , pp. 5340-5346
    • KEMP, C.A.1    FLANAGAN, J.U.2    VAN ELDIK, A.J.3
  • 59
    • 32644476986 scopus 로고    scopus 로고
    • The use of expert systems for toxicity prediction: Illustration with reference to the DEREK system
    • MTD Cronin, DJ Livingstone Eds, CRC Press, Boca Raton, FL, USA
    • COMBES RD, RODFORD RA: The use of expert systems for toxicity prediction: illustration with reference to the DEREK system. In: Predicting Chemical Toxicity and Fate. MTD Cronin, DJ Livingstone (Eds), CRC Press, Boca Raton, FL, USA (2004):193-204.
    • (2004) Predicting Chemical Toxicity and Fate , pp. 193-204
    • COMBES, R.D.1    RODFORD, R.A.2
  • 60
    • 85138897196 scopus 로고    scopus 로고
    • COECKE S, AHR H, BLAAUBOER BJ et al.: Metabolism: a bottleneck in in vitro toxicological test development. The report and recommendations of ECVAM Workshop 54. Altern. Lab. Anim. (2006) 34:49-84. Excellent overview of the state-of-the-art in metabolism, with a strong emphasis on in vitro techniques.
    • COECKE S, AHR H, BLAAUBOER BJ et al.: Metabolism: a bottleneck in in vitro toxicological test development. The report and recommendations of ECVAM Workshop 54. Altern. Lab. Anim. (2006) 34:49-84. Excellent overview of the state-of-the-art in metabolism, with a strong emphasis on in vitro techniques.
  • 61
    • 0036891062 scopus 로고    scopus 로고
    • In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15
    • BOOBIS A, GUNDERT-REMY U, KREMERS P, MACHERAS P, PELKONEN O: In silico prediction of ADME and pharmacokinetics. Report of an expert meeting organised by COST B15. Eur. J. Pharm. Sci. (2002) 17:183-193.
    • (2002) Eur. J. Pharm. Sci , vol.17 , pp. 183-193
    • BOOBIS, A.1    GUNDERT-REMY, U.2    KREMERS, P.3    MACHERAS, P.4    PELKONEN, O.5
  • 62
    • 4444222623 scopus 로고    scopus 로고
    • In silico ADME-Tox prediction: The more the merrier
    • BANIK GM: In silico ADME-Tox prediction: the more the merrier. Curr. Drug. Disc. (2004):31-34.
    • (2004) Curr. Drug. Disc , pp. 31-34
    • BANIK, G.M.1
  • 63
    • 0028534521 scopus 로고
    • META I. A program for the evaluation of metabolic transformation of chemicals
    • KLOPMAN G, DIMAYUGA M, TALAFOUS J: META I. A program for the evaluation of metabolic transformation of chemicals. J. Chemt. Inf. Comput. Sci. (1994) 34:1320-1325.
    • (1994) J. Chemt. Inf. Comput. Sci , vol.34 , pp. 1320-1325
    • KLOPMAN, G.1    DIMAYUGA, M.2    TALAFOUS, J.3
  • 64
    • 0031089553 scopus 로고    scopus 로고
    • META 3. A genetic algorithm for metabolic transform priorities optimization
    • KLOPMAN G, TU M, TALAFOUS J: META 3. A genetic algorithm for metabolic transform priorities optimization. J. Chem. Inf. Comput. Sci. (1997) 37:329-334.
    • (1997) J. Chem. Inf. Comput. Sci , vol.37 , pp. 329-334
    • KLOPMAN, G.1    TU, M.2    TALAFOUS, J.3
  • 66
    • 0008690929 scopus 로고
    • MetabolExpert, an expert system for predicting metabolism of substances
    • KLE Kaiser Ed, Reidel, Dordrecht, The Netherlands
    • DARVAS F: MetabolExpert, an expert system for predicting metabolism of substances. In: QSAR in Environmental Toxicology. KLE Kaiser (Ed.), Reidel, Dordrecht, The Netherlands (1987):71-81.
    • (1987) QSAR in Environmental Toxicology , pp. 71-81
    • DARVAS, F.1
  • 67
    • 0024027564 scopus 로고    scopus 로고
    • DARVAS F: Predicting metabolic pathways by logic programming. J. Mol. Graph. (1988) 6:80-86.
    • DARVAS F: Predicting metabolic pathways by logic programming. J. Mol. Graph. (1988) 6:80-86.
  • 68
    • 0141925274 scopus 로고    scopus 로고
    • Using absolute and relative reasoning in the prediction of the potential metabolism of xenobiotics
    • BUTTON WG, JUDSON PN, LONG A, VESSEY JD: Using absolute and relative reasoning in the prediction of the potential metabolism of xenobiotics. J. Chem. Inf. Comp. Sci. (2003) 43:1371-1377.
    • (2003) J. Chem. Inf. Comp. Sci , vol.43 , pp. 1371-1377
    • BUTTON, W.G.1    JUDSON, P.N.2    LONG, A.3    VESSEY, J.D.4
  • 69
    • 0032619762 scopus 로고    scopus 로고
    • Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR
    • GREENE N, JUDSON PN, LANGOWSKI JJ, MARCHANT CA: Knowledge-based expert systems for toxicity and metabolism prediction: DEREK, StAR and METEOR. SAR QSAR Environ. Res. (1999) 10:299-314.
    • (1999) SAR QSAR Environ. Res , vol.10 , pp. 299-314
    • GREENE, N.1    JUDSON, P.N.2    LANGOWSKI, J.J.3    MARCHANT, C.A.4
  • 70
    • 23044488827 scopus 로고    scopus 로고
    • Predicting drug metabolism - an evaluation of the expert system METEOR
    • TESTA B, BALMAT AL, LONG A, JUDSON P: Predicting drug metabolism - an evaluation of the expert system METEOR. Chem. Biodivers. (2005) 2:872-885.
    • (2005) Chem. Biodivers , vol.2 , pp. 872-885
    • TESTA, B.1    BALMAT, A.L.2    LONG, A.3    JUDSON, P.4
  • 71
    • 27444434892 scopus 로고    scopus 로고
    • MetaSite: Understanding metabolism in human cytochromes from the perspective of the chemist
    • CRUCIANI G, CAROSATI E, DE BOECK B et al.: MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist. J. Med. Chem. (2005) 48:6970-6979.
    • (2005) J. Med. Chem , vol.48 , pp. 6970-6979
    • CRUCIANI, G.1    CAROSATI, E.2    DE BOECK, B.3
  • 72
    • 14044263535 scopus 로고    scopus 로고
    • A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism
    • EKINS S, KIRILLOV E, RAKHMATULIN EA, NIKOLSKAYA T: A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism. Drug Metab. Dispos. (2005) 33:474-481.
    • (2005) Drug Metab. Dispos , vol.33 , pp. 474-481
    • EKINS, S.1    KIRILLOV, E.2    RAKHMATULIN, E.A.3    NIKOLSKAYA, T.4
  • 74
    • 33344473208 scopus 로고    scopus 로고
    • A combined approach to drug metabolism and toxicity assessment
    • EKINS S, ANDREYEV S, RYABOV A et al.: A combined approach to drug metabolism and toxicity assessment. Drug Metab. Dispos. (2006) 34:495-503.
    • (2006) Drug Metab. Dispos , vol.34 , pp. 495-503
    • EKINS, S.1    ANDREYEV, S.2    RYABOV, A.3
  • 75
    • 1842430781 scopus 로고    scopus 로고
    • A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework
    • MEKENYAN OG, DIMITROV SD, PAVLOV TS, VEITH GD: A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework. Curr. Pharm. Des. (2004) 10:1273-1293.
    • (2004) Curr. Pharm. Des , vol.10 , pp. 1273-1293
    • MEKENYAN, O.G.1    DIMITROV, S.D.2    PAVLOV, T.S.3    VEITH, G.D.4
  • 76
    • 33644782607 scopus 로고    scopus 로고
    • Metabolic activation of chemicals: In silico simulation
    • MEKENYAN O, DIMITROV S, DIMITROV N et al.: Metabolic activation of chemicals: in silico simulation. SAR QSAR Environ. Res. (2006) 17:107-120.
    • (2006) SAR QSAR Environ. Res , vol.17 , pp. 107-120
    • MEKENYAN, O.1    DIMITROV, S.2    DIMITROV, N.3
  • 77
    • 30744432123 scopus 로고    scopus 로고
    • Screening for reactive intermediates and toxicity assessment in drug discovery
    • CALDWELL GW, YAN ZY: Screening for reactive intermediates and toxicity assessment in drug discovery. Curr. Opin Drug Disc. Devel. (2006) 9:47-60.
    • (2006) Curr. Opin Drug Disc. Devel , vol.9 , pp. 47-60
    • CALDWELL, G.W.1    YAN, Z.Y.2
  • 78
    • 1042302103 scopus 로고    scopus 로고
    • Early prediction of drug metabolism and toxicity: Systems biology approach and modeling
    • BUGRIM A, NIKOLSKAYA T, NIKOLSKY Y: Early prediction of drug metabolism and toxicity: systems biology approach and modeling. Drug Disc. Today (2004) 9:127-135.
    • (2004) Drug Disc. Today , vol.9 , pp. 127-135
    • BUGRIM, A.1    NIKOLSKAYA, T.2    NIKOLSKY, Y.3
  • 79
    • 33846306573 scopus 로고    scopus 로고
    • Homepage
    • http://mdl.com/products/predictive/metaboli te/index.jsp MDL Metabolite Homepage (2006).
    • (2006) Metabolite
  • 80
    • 33846274435 scopus 로고    scopus 로고
    • html Accelrys Metabolism Homepage
    • http://www.accelrys.com/products/chem_dat abases/databases/metabolism. html Accelrys Metabolism Homepage (2006).
    • (2006)
  • 81
    • 84866361218 scopus 로고    scopus 로고
    • Home Page
    • http://www.accelrys.com/products/catalyst/ Catalyst Home Page (2006).
    • (2006) Catalyst
  • 83
    • 33846321072 scopus 로고    scopus 로고
    • http://www.knowitall.com
  • 84
    • 33846327809 scopus 로고    scopus 로고
    • http://www.multicase.com/products/prod051 .htm
  • 85
    • 33846311607 scopus 로고    scopus 로고
    • http://www.compudrug.com/
  • 86
    • 33846308345 scopus 로고    scopus 로고
    • http://www.lhasalimited.org/index.php?cat =2&sub_cat=68#
    • http://www.lhasalimited.org/index.php?cat =2&sub_cat=68#
  • 87
    • 33846324969 scopus 로고    scopus 로고
    • http://www.moldiscovery.com/soft_metasite. php
  • 88
    • 33846294624 scopus 로고    scopus 로고
    • http://www.genego.com/about/products.sht ml#metadrug
  • 89
    • 33846293847 scopus 로고    scopus 로고
    • http://www.oasis-lmc.org/?section=software& swid=4


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