메뉴 건너뛰기




Volumn 4, Issue 15, 2012, Pages 1907-1932

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software

Author keywords

[No Author keywords available]

Indexed keywords

ABIRATERONE ACETATE; AXITINIB; CRIZOTINIB; INDACATEROL; IVACAFTOR; LINAGLIPTIN; RETIGABINE; RUXOLITINIB; TICAGRELOR; VISMODEGIB;

EID: 84867931355     PISSN: 17568919     EISSN: 17568927     Source Type: Journal    
DOI: 10.4155/fmc.12.150     Document Type: Review
Times cited : (52)

References (181)
  • 1
    • 33344474004 scopus 로고    scopus 로고
    • Pathways of drug metabolism
    • Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds). Academic Press, San Diego, CA, USA
    • Markey SP.Pathways of drug metabolism.In: Principles of Clinical Pharmacology.Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds).Academic Press, San Diego, CA, USA (2001).
    • (2001) Principles of Clinical Pharmacology
    • Markey, S.P.1
  • 2
    • 79551667504 scopus 로고    scopus 로고
    • In-silico ADME models: A general assessment of their utility in drug discovery applications
    • Gleeson MP, Hersey A, Hannongbua S.In-silico ADME models: a general assessment of their utility in drug discovery applications.Curr. Top. Med. Chem. 11(4), 358-381 (2011).
    • (2011) Curr. Top. Med. Chem. , vol.11 , Issue.4 , pp. 358-381
    • Gleeson, M.P.1    Hersey, A.2    Hannongbua, S.3
  • 4
    • 33846457944 scopus 로고    scopus 로고
    • Drug interactions
    • Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds). Academic Press, San Diego, UK
    • Alfaro CL, Piscitelli SC.Drug interactions.In: Principles of Clinical Pharmacology.Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds).Academic Press, San Diego, UK (2001).
    • (2001) Principles of Clinical Pharmacology
    • Alfaro, C.L.1    Piscitelli, S.C.2
  • 5
    • 84867976975 scopus 로고    scopus 로고
    • Drug pirates make good
    • 10 December
    • O'Reilly B.Drug pirates make good.Fortune Magazine, 10 December 1998.
    • (1998) Fortune Magazine
    • O'reilly, B.1
  • 6
    • 0029002969 scopus 로고
    • A mechanistic link between an inherited and an acquired cardiac arrhythmia: HERG encodes the IKr potassium channel
    • Sanguinetti MC, Jiang C, Curran ME, Keating MT.A mechanistic link between an inherited and an acquired cardiac arrhythmia: HERG encodes the IKr potassium channel.Cell 81(2), 299-307 (1995).
    • (1995) Cell , vol.81 , Issue.2 , pp. 299-307
    • Sanguinetti, M.C.1    Jiang, C.2    Curran, M.E.3    Keating, M.T.4
  • 8
    • 84891736237 scopus 로고    scopus 로고
    • Accelerating drug discovery
    • Goldman M.Accelerating drug discovery.Drug Discov. Today 2(9), 357-358 (1997).
    • (1997) Drug Discov. Today , vol.2 , Issue.9 , pp. 357-358
    • Goldman, M.1
  • 9
    • 0003981359 scopus 로고    scopus 로고
    • Modifying the drug discovery/ drug development paradigm
    • Lloyd AW.Modifying the drug discovery/ drug development paradigm.Drug Discov. Today 2(10), 397-398 (1997).
    • (1997) Drug Discov. Today , vol.2 , Issue.10 , pp. 397-398
    • Lloyd, A.W.1
  • 10
    • 0000326727 scopus 로고    scopus 로고
    • Drug discovery and drug metabolism
    • Cashman J.Drug discovery and drug metabolism.Drug Discov. Today 1(5), 209-216 (1996).
    • (1996) Drug Discov. Today , vol.1 , Issue.5 , pp. 209-216
    • Cashman, J.1
  • 11
    • 0037204551 scopus 로고    scopus 로고
    • Computer systems for the prediction of xenobiotic metabolism
    • Langowski J, Long A.Computer systems for the prediction of xenobiotic metabolism.Adv. Drug Deliv. Rev. 54(3), 407-415 (2002).
    • (2002) Adv. Drug Deliv. Rev. , vol.54 , Issue.3 , pp. 407-415
    • Langowski, J.1    Long, A.2
  • 12
    • 0037364162 scopus 로고    scopus 로고
    • ADMET in silico modelling: Towards prediction paradise?
    • van de Waterbeemd H, Gifford E.ADMET in silico modelling: towards prediction paradise? Nat. Rev. Drug Discov. 2(3), 192-204 (2003).
    • (2003) Nat. Rev. Drug Discov. , vol.2 , Issue.3 , pp. 192-204
    • Van De Waterbeemd, H.1    Gifford, E.2
  • 14
    • 79951899664 scopus 로고    scopus 로고
    • In silico site of metabolism prediction of cytochrome P450-mediated biotransformations
    • Tarcsay A, Keseru GM.In silico site of metabolism prediction of cytochrome P450-mediated biotransformations.Expert Opin. Drug Metab. Toxicol. 7(3), 299-312 (2011).
    • (2011) Expert Opin. Drug Metab. Toxicol. , vol.7 , Issue.3 , pp. 299-312
    • Tarcsay, A.1    Keseru, G.M.2
  • 15
    • 84859178050 scopus 로고    scopus 로고
    • Computational prediction of metabolism: Sites, products, SAR, P450 enzyme dynamics, and mechanisms
    • Kirchmair J, Williamson MJ, Tyzack JD et al. Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms.J. Chem. Inf. Model. 52(3), 617-648 (2012).
    • (2012) J. Chem. Inf. Model. , vol.52 , Issue.3 , pp. 617-648
    • Kirchmair, J.1    Williamson, M.J.2    Tyzack, J.D.3
  • 16
    • 84867955838 scopus 로고    scopus 로고
    • Computational tools and resources for metabolism-related property predictions.2. Application to prediction of half-life time in human liver microsomes
    • Zakharov1 AV, Peach ML, Sitzmann M et al.Computational tools and resources for metabolism-related property predictions.2. Application to prediction of half-life time in human liver microsomes.Future Med. Chem. 4(15), 1933-1944 (2012).
    • (2012) Future Med. Chem. , vol.4 , Issue.15 , pp. 1933-1944
    • Zakharov, A.V.1    Peach, M.L.2    Sitzmann, M.3
  • 17
    • 84891743932 scopus 로고
    • The coming of age of drug metabolism: A citation classic commentary
    • Testa B, Jenner P.The coming of age of drug metabolism: a citation classic commentary.Curr. Contents Life Sci.33, 16 (1990).
    • (1990) Curr. Contents Life Sci. , vol.33 , pp. 16
    • Testa, B.1    Jenner, P.2
  • 19
    • 33747868711 scopus 로고    scopus 로고
    • Structure-based methods for the prediction of drug metabolism
    • Madden JC, Cronin MT.Structure-based methods for the prediction of drug metabolism.Expert Opin. Drug Metab. Toxicol. 2(4), 545-557 (2006).
    • (2006) Expert Opin. Drug Metab. Toxicol. , vol.2 , Issue.4 , pp. 545-557
    • Madden, J.C.1    Cronin, M.T.2
  • 20
    • 30344455919 scopus 로고    scopus 로고
    • In silico techniques for the study and prediction of xenobiotic metabolism: A review
    • Kulkarni SA, Zhu J, Blechinger S.In silico techniques for the study and prediction of xenobiotic metabolism: a review.Xenobiotica 35(10-11), 955-973 (2005).
    • (2005) Xenobiotica , vol.35 , Issue.10-11 , pp. 955-973
    • Kulkarni, S.A.1    Zhu, J.2    Blechinger, S.3
  • 21
    • 80054767651 scopus 로고    scopus 로고
    • Evaluation of three state-of-the-art metabolite prediction software packages (Meteor, MetaSite, and StarDrop) through independent and synergistic use
    • T'jollyn H, Boussery K, Mortishire-Smith RJ et al. Evaluation of three state-of-the-art metabolite prediction software packages (Meteor, MetaSite, and StarDrop) through independent and synergistic use.Drug Metab. Dispos. 39(11), 2066-2075 (2011).
    • (2011) Drug Metab. Dispos. , vol.39 , Issue.11 , pp. 2066-2075
    • T'jollyn, H.1    Boussery, K.2    Mortishire-Smith, R.J.3
  • 22
    • 80052464427 scopus 로고    scopus 로고
    • Comparison of metabolic soft spot predictions of CYP 3A4, CYP 2C9 and CYP 2D6 substrates using MetaSite and StarDrop
    • Shin YG, Le H, Khojasteh C, Hop CE.Comparison of metabolic soft spot predictions of CYP 3A4, CYP 2C9 and CYP 2D6 substrates using MetaSite and StarDrop.Comb. Chem. High Throughput Screen. 14(9), 811-823 (2011).
    • (2011) Comb. Chem. High Throughput Screen. , vol.14 , Issue.9 , pp. 811-823
    • Shin, Y.G.1    Le Khojasteh, H.C.2    Hop, C.E.3
  • 23
    • 0032435330 scopus 로고    scopus 로고
    • Drug metabolism data: Past and present status
    • Erhardt P.Drug metabolism data: past and present status.Med. Chem. Res. 8(7-8), 400-421 (1998).
    • (1998) Med. Chem. Res. , vol.8 , Issue.7-8 , pp. 400-421
    • Erhardt, P.1
  • 27
    • 84867939676 scopus 로고
    • VEB Verlag Volk und Gesundheit, Berlin, Germany
    • Pfeifer S.Pharmacokinetics.VEB Verlag Volk und Gesundheit, Berlin, Germany (1986-1990).
    • (1986) Pharmacokinetics
    • Pfeifer, S.1
  • 30
    • 0024027564 scopus 로고
    • Prediction of metabolic pathways by logic programming
    • Darvas F.Prediction of metabolic pathways by logic programming.J. Mol. Graph. 6, 80-86 (1988).
    • (1988) J. Mol. Graph. , vol.6 , pp. 80-86
    • Darvas, F.1
  • 31
    • 0021529312 scopus 로고
    • Artificial intelligence approach to structure-activity studies.Computer automated structure evaluation of biological activity of organic molecules
    • Klopman G.Artificial intelligence approach to structure-activity studies.Computer automated structure evaluation of biological activity of organic molecules.J. Am. Chem. Soc. 106(24), 7315-7321 (1984).
    • (1984) J. Am. Chem. Soc. , vol.106 , Issue.24 , pp. 7315-7321
    • Klopman, G.1
  • 32
    • 0028534521 scopus 로고
    • META.1.A program for the evaluation of metabolic transformation of chemicals
    • Klopman G, Dimayuga M, Talafous J.META.1.A program for the evaluation of metabolic transformation of chemicals.J. Chem. Inf. Comput. Sci. 34(6), 1320-1325 (1994).
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , Issue.6 , pp. 1320-1325
    • Klopman, G.1    Dimayuga, M.2    Talafous, J.3
  • 34
    • 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. 37(2), 329-334 (1997).
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , Issue.2 , pp. 329-334
    • Klopman, G.1    Tu, M.2    Talafous, J.3
  • 35
    • 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. 10(2-3), 299-314 (1999).
    • (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
  • 36
    • 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. Comput. Sci. 43(5), 1371-1377 (2003).
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , Issue.5 , pp. 1371-1377
    • Button, W.G.1    Judson, P.N.2    Long, A.3    Vessey, J.D.4
  • 37
    • 0025150366 scopus 로고
    • Theoretical studies on cytochrome P-450 mediated hydroxylation: A predictive model for hydrogen atom abstractions
    • Korzekwa KR, Jones JP, Gillette JR.Theoretical studies on cytochrome P-450 mediated hydroxylation: a predictive model for hydrogen atom abstractions.J. Am. Chem. Soc. 112(19), 7042-7046 (1990).
    • (1990) J. Am. Chem. Soc. , vol.112 , Issue.19 , pp. 7042-7046
    • Korzekwa, K.R.1    Jones, J.P.2    Gillette, J.R.3
  • 38
    • 0036136527 scopus 로고    scopus 로고
    • Computational models for cytochrome P450: A predictive electronic model for aromatic oxidation and hydrogen atom abstraction
    • Jones JP, Mysinger M, Korzekwa KR.Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction.Drug Metab. Dispos. 30(1), 7-12 (2002).
    • (2002) Drug Metab. Dispos. , vol.30 , Issue.1 , pp. 7-12
    • Jones, J.P.1    Mysinger, M.2    Korzekwa, K.R.3
  • 39
    • 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. 48(22), 6970-6979 (2005).
    • (2005) J. Med. Chem. , vol.48 , Issue.22 , pp. 6970-6979
    • Cruciani, G.1    Carosati, E.2    De Boeck, B.3
  • 40
    • 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. 10(11), 1273-1293 (2004).
    • (2004) Curr. Pharm. Des. , vol.10 , Issue.11 , pp. 1273-1293
    • Mekenyan, O.G.1    Dimitrov, S.D.2    Pavlov, T.S.3    Veith, G.D.4
  • 41
    • 23744479852 scopus 로고    scopus 로고
    • Skin sensitization: Modeling based on skin metabolism simulation and formation of protein conjugates
    • Dimitrov SD, Low LK, Patlewicz GY et al. Skin sensitization: modeling based on skin metabolism simulation and formation of protein conjugates.Int. J. Toxicol. 24(4), 189-204 (2005).
    • (2005) Int. J. Toxicol. , vol.24 , Issue.4 , pp. 189-204
    • Dimitrov, S.D.1    Low, L.K.2    Patlewicz, G.Y.3
  • 42
    • 34447515639 scopus 로고    scopus 로고
    • Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9
    • Sheridan RP, Korzekwa KR, Torres RA, Walker MJ.Empirical regioselectivity models for human cytochromes P450 3A4, 2D6, and 2C9.J. Med. Chem. 50(14), 3173-3184 (2007).
    • (2007) J. Med. Chem. , vol.50 , Issue.14 , pp. 3173-3184
    • Sheridan, R.P.1    Korzekwa, K.R.2    Torres, R.A.3    Walker, M.J.4
  • 43
    • 65549171233 scopus 로고    scopus 로고
    • CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory
    • Hennemann M, Friedl A, Lobell M et al. CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory.ChemMedChem 4(4), 657-669 (2009).
    • (2009) ChemMedChem , vol.4 , Issue.4 , pp. 657-669
    • Hennemann, M.1    Friedl, A.2    Lobell, M.3
  • 44
    • 77953932263 scopus 로고    scopus 로고
    • SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism
    • Rydberg P, Gloriam DE, Zaretzki J, Breneman C, Olsen L.SMARTCyp: A 2D method for prediction of cytochrome P450-mediated drug metabolism.ACS Med. Chem. Lett. 1(3), 96-100 (2010).
    • (2010) ACS Med. Chem. Lett. , vol.1 , Issue.3 , pp. 96-100
    • Rydberg, P.1    Gloriam, D.E.2    Zaretzki, J.3    Breneman, C.4    Olsen, L.5
  • 45
    • 84855867453 scopus 로고    scopus 로고
    • Ligand-based site of metabolism prediction for cytochrome P450 2D6
    • Rydberg P, Olsen L.Ligand-based site of metabolism prediction for cytochrome P450 2D6.ACS Med. Chem. Lett. 3(1), 69-73 (2012).
    • (2012) ACS Med. Chem. Lett. , vol.3 , Issue.1 , pp. 69-73
    • Rydberg, P.1    Olsen, L.2
  • 46
    • 84862845373 scopus 로고    scopus 로고
    • RS-Predictor models augmented with SMARTCyp reactivities: Robust metabolic regioselectivity predictions for nine CYP isozymes
    • Zaretzki J, Rydberg P, Bergeron C, Bennett KP, Olsen L, Breneman CM.RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes.J. Chem. Inf. Model. 52(6), 1637-1659 (2012).
    • (2012) J. Chem. Inf. Model. , vol.52 , Issue.6 , pp. 1637-1659
    • Zaretzki, J.1    Rydberg, P.2    Bergeron, C.3    Bennett, K.P.4    Olsen, L.5    Breneman, C.M.6
  • 47
    • 84862894909 scopus 로고    scopus 로고
    • 2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes
    • Liu R, Liu J, Tawa G, Wallqvist A.2D SMARTCyp reactivity-based site of metabolism prediction for major drug-metabolizing cytochrome P450 enzymes.J Chem. Inf. Model. 52(6), 1698-1712 (2012).
    • (2012) J Chem. Inf. Model. , vol.52 , Issue.6 , pp. 1698-1712
    • Liu, R.1    Liu, J.2    Tawa, G.3    Wallqvist, A.4
  • 48
    • 79960704005 scopus 로고    scopus 로고
    • RS-Predictor: A new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4
    • Zaretzki J, Bergeron C, Rydberg P, Huang T, Bennett KP, Breneman CM.RS-Predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4.J. Chem. Inf. Model. 51(7), 1667-1689 (2011).
    • (2011) J. Chem. Inf. Model. , vol.51 , Issue.7 , pp. 1667-1689
    • Zaretzki, J.1    Bergeron, C.2    Rydberg, P.3    Huang, T.4    Bennett, K.P.5    Breneman, C.M.6
  • 49
    • 38949204984 scopus 로고    scopus 로고
    • Cytochromes P450: A structure-based summary of biotransformations using representative substrates
    • Brown CM, Reisfeld B, Mayeno AN.Cytochromes P450: a structure-based summary of biotransformations using representative substrates.Drug Metab. Rev. 40(1), 1-100 (2008).
    • (2008) Drug Metab. Rev. , vol.40 , Issue.1 , pp. 1-100
    • Brown, C.M.1    Reisfeld, B.2    Mayeno, A.N.3
  • 50
    • 72449191752 scopus 로고    scopus 로고
    • Probabilistic prediction of the human CYP 3A4 and CYP 2D6 metabolism sites
    • Dapkunas J, Sazonovas A, Japertas P.Probabilistic prediction of the human CYP 3A4 and CYP 2D6 metabolism sites.Chem. Biodivers. 6(11), 2101-2106 (2009).
    • (2009) Chem. Biodivers. , vol.6 , Issue.11 , pp. 2101-2106
    • Dapkunas, J.1    Sazonovas, A.2    Japertas, P.3
  • 51
    • 77951517715 scopus 로고    scopus 로고
    • Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50)
    • Sazonovas A, Japertas P, Didziapetris R.Estimation of reliability of predictions and model applicability domain evaluation in the analysis of acute toxicity (LD50).SAR QSAR Environ. Res. 21(1), 127-148 (2010).
    • (2010) SAR QSAR Environ. Res. , vol.21 , Issue.1 , pp. 127-148
    • Sazonovas, A.1    Japertas, P.2    Didziapetris, R.3
  • 52
    • 33847772616 scopus 로고    scopus 로고
    • Bioclipse: An open source workbench for chemo-and bioinformatics
    • Spjuth O, Helmus T, Willighagen EL et al. Bioclipse: an open source workbench for chemo-and bioinformatics.BMC Bioinform.8(1), 59 (2007).
    • (2007) BMC Bioinform. , vol.8 , Issue.1 , pp. 59
    • Spjuth, O.1    Helmus, T.2    Willighagen, E.L.3
  • 53
    • 77954048869 scopus 로고    scopus 로고
    • Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse
    • Carlsson L, Spjuth O, Adams S, Glen RC, Boyer S.Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse.BMC Bioinform.11, 362 (2010).
    • (2010) BMC Bioinform. , vol.11 , pp. 362
    • Carlsson, L.1    Spjuth, O.2    Adams, S.3    Glen, R.C.4    Boyer, S.5
  • 55
    • 0036589487 scopus 로고    scopus 로고
    • New methods in predictive metabolism
    • Boyer S, Zamora I.New methods in predictive metabolism.J. Comput. Aided Mol. Des. 16(5-6), 403-413 (2002).
    • (2002) J. Comput. Aided Mol. Des. , vol.16 , Issue.5-6 , pp. 403-413
    • Boyer, S.1    Zamora, I.2
  • 57
    • 31544450787 scopus 로고    scopus 로고
    • Novel procedure for modeling ligand/receptor induced fit effects
    • Sherman W, Day T, Jacobson MP, Friesner RA, Farid R.Novel procedure for modeling ligand/receptor induced fit effects.J. Med. Chem. 49(2), 534-553 (2005).
    • (2005) J. Med. Chem. , vol.49 , Issue.2 , pp. 534-553
    • Sherman, W.1    Day, T.2    Jacobson, M.P.3    Friesner, R.A.4    Farid, R.5
  • 58
    • 0344442328 scopus 로고    scopus 로고
    • In silico approaches, and in vitro and in vivo experiments to predict induction of drug metabolism
    • Handschin C, Podvinec M, Meyer UA.In silico approaches, and in vitro and in vivo experiments to predict induction of drug metabolism.Drug News Perspect. 16(7), 423-434 (2003).
    • (2003) Drug News Perspect. , vol.16 , Issue.7 , pp. 423-434
    • Handschin, C.1    Podvinec, M.2    Meyer, U.A.3
  • 59
    • 33745395225 scopus 로고    scopus 로고
    • CYP induction-mediated drug interactions: In vitro assessment and clinical implications
    • Lin JH.CYP induction-mediated drug interactions: in vitro assessment and clinical implications.Pharm. Res. 23(6), 1089-1116 (2006).
    • (2006) Pharm. Res. , vol.23 , Issue.6 , pp. 1089-1116
    • Lin, J.H.1
  • 60
    • 23344450788 scopus 로고    scopus 로고
    • Induction of phase I, II and III drug metabolism/transport by xenobiotics
    • Xu C, Li CY-T, Kong A-NT.Induction of phase I, II and III drug metabolism/transport by xenobiotics.Arch. Pharm. Res. 28(3), 249-268 (2005).
    • (2005) Arch. Pharm. Res. , vol.28 , Issue.3 , pp. 249-268
    • Xu, C.1    Li, C.Y.-T.2    Kong, A.-N.T.3
  • 61
    • 79955739454 scopus 로고    scopus 로고
    • In silico modeling of p450 substrates, inhibitors, activators, and inducers
    • DeLisle RK, Otten J, Rhodes S.In silico modeling of p450 substrates, inhibitors, activators, and inducers.Comb. Chem. High Throughput Screen. 14(5), 396-416 (2011).
    • (2011) Comb. Chem. High Throughput Screen. , vol.14 , Issue.5 , pp. 396-416
    • Delisle, R.K.1    Otten, J.2    Rhodes, S.3
  • 62
    • 27644596457 scopus 로고    scopus 로고
    • Predicting in vivo drug interactions from in vitro drug discovery data
    • Wienkers LC, Heath TG.Predicting in vivo drug interactions from in vitro drug discovery data.Nat. Rev. Drug Discov. 4(10), 825-833 (2005).
    • (2005) Nat. Rev. Drug Discov. , vol.4 , Issue.10 , pp. 825-833
    • Wienkers, L.C.1    Heath, T.G.2
  • 63
    • 3543085000 scopus 로고    scopus 로고
    • Strategies for more effective and reliable ADME
    • Rendic S.Strategies for more effective and reliable ADME.Expert Opin. Drug Saf. 3(4), 379-380 (2004).
    • (2004) Expert Opin. Drug Saf. , vol.3 , Issue.4 , pp. 379-380
    • Rendic, S.1
  • 64
    • 0030834058 scopus 로고    scopus 로고
    • Human cytochrome P450 enzymes: A status report summarizing their reactions substrates inducers and inhibitors
    • Rendic S, Di Carlo FJ.Human cytochrome P450 enzymes: a status report summarizing their reactions, substrates, inducers, and inhibitors.Drug Metab. Rev. 29(1-2), 413-580 (1997).
    • (1997) Drug Metab. Rev. , vol.29 , Issue.1-2 , pp. 413-580
    • Rendic, S.1    Di Carlo, F.J.2
  • 65
    • 0036223831 scopus 로고    scopus 로고
    • Summary of information on human CYP enzymes: Human P450 metabolism data
    • Rendic S.Summary of information on human CYP enzymes: human P450 metabolism data.Drug Metab. Rev. 34(1-2), 383-448 (2002).
    • (2002) Drug Metab. Rev. , vol.34 , Issue.1-2 , pp. 383-448
    • Rendic, S.1
  • 68
    • 78651317084 scopus 로고    scopus 로고
    • The comparative toxicogenomics database: Update 2011
    • Davis AP, King BL, Mockus S et al. The Comparative Toxicogenomics Database: update 2011.Nucleic Acids Res. 39, D1067-D1072 (2011).
    • (2011) Nucleic Acids Res. , vol.39
    • Davis, A.P.1    King, B.L.2    Mockus, S.3
  • 69
    • 72149125720 scopus 로고    scopus 로고
    • Probabilistic approaches in activity prediction
    • Varnek A, Tropsha A (Eds). Royal Society of Chemistry, Cambridge, UK
    • Filimonov D, Poroikov V.Probabilistic approaches in activity prediction.In: Chemoinformatics Approaches to Virtual Screening.Varnek A, Tropsha A (Eds).Royal Society of Chemistry, Cambridge, UK (2008).
    • (2008) Chemoinformatics Approaches to Virtual Screening
    • Filimonov, D.1    Poroikov, V.2
  • 70
    • 0034320172 scopus 로고    scopus 로고
    • Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds
    • Poroikov VV, Filimonov DA, Borodina YV, Lagunin AA, Kos A.Robustness of biological activity spectra predicting by computer program PASS for noncongeneric sets of chemical compounds.J. Chem. Inf. Comput. Sci. 40(6), 1349-1355 (2000).
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , Issue.6 , pp. 1349-1355
    • Poroikov, V.V.1    Filimonov, D.A.2    Borodina, Y.V.3    Lagunin, A.A.4    Kos, A.5
  • 71
    • 0041698413 scopus 로고    scopus 로고
    • Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition
    • Susnow RG, Dixon SL.Use of robust classification techniques for the prediction of human cytochrome P450 2D6 inhibition.J. Chem. Inf. Comput. Sci. 43(4), 1308-1315 (2003).
    • (2003) J. Chem. Inf. Comput. Sci. , vol.43 , Issue.4 , pp. 1308-1315
    • Susnow, R.G.1    Dixon, S.L.2
  • 73
    • 0030935086 scopus 로고    scopus 로고
    • Use of in vitro and in vivo data to estimate the likelihood of metabolic pharmacokinetic interactions
    • Bertz RJ, Granneman GR.Use of in vitro and in vivo data to estimate the likelihood of metabolic pharmacokinetic interactions.Clin. Pharmacokinet. 32(3), 210-258 (1997).
    • (1997) Clin. Pharmacokinet. , vol.32 , Issue.3 , pp. 210-258
    • Bertz, R.J.1    Granneman, G.R.2
  • 74
    • 18244391004 scopus 로고    scopus 로고
    • Structure-based methods for the prediction of the dominant P450 enzyme in human drug biotransformation: Consideration of CYP 3A4, CYP 2C9, CYP 2D6
    • Manga N, Duffy JC, Rowe PH, Cronin MTD.Structure-based methods for the prediction of the dominant P450 enzyme in human drug biotransformation: consideration of CYP 3A4, CYP 2C9, CYP 2D6.SAR QSAR Environ. Res. 16(1-2), 43-61 (2005).
    • (2005) SAR QSAR Environ. Res. , vol.16 , Issue.1-2 , pp. 43-61
    • Manga, N.1    Duffy, J.C.2    Rowe, P.H.3    Cronin, M.T.D.4
  • 75
    • 34547679825 scopus 로고    scopus 로고
    • Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates
    • Terfloth L, Bienfait B, Gasteiger J.Ligand-based models for the isoform specificity of cytochrome P450 3A4, 2D6, and 2C9 substrates.J. Chem. Inf. Model. 47(4), 1688-1701 (2007).
    • (2007) J. Chem. Inf. Model. , vol.47 , Issue.4 , pp. 1688-1701
    • Terfloth, L.1    Bienfait, B.2    Gasteiger, J.3
  • 76
    • 84867963637 scopus 로고    scopus 로고
    • A deeper metabolism model
    • 14 November
    • Anderson C.A deeper metabolism model.Drug Discovery News, 14 November 2007.
    • (2007) Drug Discovery News
    • Anderson, C.1
  • 77
    • 78149413951 scopus 로고    scopus 로고
    • Trainable structure-activity relationship model for virtual screening of CYP 3A4 inhibition
    • Didziapetris R, Dapkunas J, Sazonovas A, Japertas P.Trainable structure-activity relationship model for virtual screening of CYP 3A4 inhibition.J. Comput. Aided Mol. Des. 24(11), 891-906 (2010).
    • (2010) J. Comput. Aided Mol. Des. , vol.24 , Issue.11 , pp. 891-906
    • Didziapetris, R.1    Dapkunas, J.2    Sazonovas, A.3    Japertas, P.4
  • 78
    • 73949093900 scopus 로고    scopus 로고
    • VirtualToxLab -in silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products.Two years and 2000 compounds of experience: A progress report
    • Vedani A, Smiesko M, Spreafico M, Peristera O, Dobler M.VirtualToxLab -in silico prediction of the toxic (endocrine-disrupting) potential of drugs, chemicals and natural products.Two years and 2000 compounds of experience: a progress report.ALTEX 26(3), 167-176 (2009).
    • (2009) ALTEX , vol.26 , Issue.3 , pp. 167-176
    • Vedani, A.1    Smiesko, M.2    Spreafico, M.3    Peristera, O.4    Dobler, M.5
  • 79
    • 78651478620 scopus 로고    scopus 로고
    • Probing small-molecule binding to cytochrome P450 2D6 and 2C9: An in silico protocol for generating toxicity alerts
    • Rossato G, Ernst B, Smiesko M, Spreafico M, Vedani A.Probing small-molecule binding to cytochrome P450 2D6 and 2C9: an in silico protocol for generating toxicity alerts.ChemMedChem 5(12), 2088-2101 (2010).
    • (2010) ChemMedChem , vol.5 , Issue.12 , pp. 2088-2101
    • Rossato, G.1    Ernst, B.2    Smiesko, M.3    Spreafico, M.4    Vedani, A.5
  • 80
    • 33644828608 scopus 로고    scopus 로고
    • Prediction of small-molecule binding to cytochrome P450 3A4: Flexible docking combined with multidimensional QSAR
    • Lill MA, Dobler M, Vedani A.Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR.ChemMedChem 1(1), 73-81 (2006).
    • (2006) ChemMedChem , vol.1 , Issue.1 , pp. 73-81
    • Lill, M.A.1    Dobler, M.2    Vedani, A.3
  • 82
    • 34547689493 scopus 로고    scopus 로고
    • Predicting the toxic potential of drugs and chemicals in silico: A model for the peroxisome proliferator-activated receptor gamma (PPAR gamma)
    • Vedani A, Descloux A-V, Spreafico M, Ernst B.Predicting the toxic potential of drugs and chemicals in silico: a model for the peroxisome proliferator-activated receptor gamma (PPAR gamma).Toxicol. Lett. 173(1), 17-23 (2007).
    • (2007) Toxicol. Lett. , vol.173 , Issue.1 , pp. 17-23
    • Vedani, A.1    Descloux, A.-V.2    Spreafico, M.3    Ernst, B.4
  • 83
    • 77952658247 scopus 로고    scopus 로고
    • Probing small-molecule binding to the liver-X receptor: A mixed-model QSAR study
    • Spreafico M, Smiesko M, Peristera O, Rossato G, Vedani A.Probing small-molecule binding to the liver-X receptor: a mixed-model QSAR study.Mol. Inf. 29(1-2), 27-36 (2010).
    • (2010) Mol. Inf. , vol.29 , Issue.1-2 , pp. 27-36
    • Spreafico, M.1    Smiesko, M.2    Peristera, O.3    Rossato, G.4    Vedani, A.5
  • 84
    • 39749181550 scopus 로고    scopus 로고
    • Generation of a set of simple, interpretable ADMET rules of thumb
    • Gleeson MP.Generation of a set of simple, interpretable ADMET rules of thumb.J. Med. Chem. 51(4), 817-834 (2008).
    • (2008) J. Med. Chem. , vol.51 , Issue.4 , pp. 817-834
    • Gleeson, M.P.1
  • 85
    • 0842275578 scopus 로고    scopus 로고
    • Clinical pharmacokinetics
    • Atkinson.AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds). Academic Press, San Diego, CA, USA
    • Atkinson AJ Jr.Clinical pharmacokinetics.In: Principles of Clinical Pharmacology.Atkinson.AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds).Academic Press, San Diego, CA, USA (2001).
    • (2001) Principles of Clinical Pharmacology
    • Atkinson Jr., A.J.1
  • 86
    • 0037707638 scopus 로고    scopus 로고
    • Metabolic stability for drug discovery and development: Pharmacokinetic and biochemical challenges
    • Masimirembwa CM, Bredberg U, Andersson TB.Metabolic stability for drug discovery and development: pharmacokinetic and biochemical challenges.Clin. Pharmacokinet. 42(6), 515-528 (2003).
    • (2003) Clin. Pharmacokinet. , vol.42 , Issue.6 , pp. 515-528
    • Masimirembwa, C.M.1    Bredberg, U.2    Andersson, T.B.3
  • 87
    • 79952343050 scopus 로고    scopus 로고
    • Methodologies for investigating drug metabolism at the early drug discovery stage: Prediction of hepatic drug clearance and P450 contribution
    • Emoto C, Murayama N, Rostami-Hodjegan A, Yamazaki H.Methodologies for investigating drug metabolism at the early drug discovery stage: prediction of hepatic drug clearance and P450 contribution.Curr. Drug Metab. 11(8), 678-685 (2010).
    • (2010) Curr. Drug Metab. , vol.11 , Issue.8 , pp. 678-685
    • Emoto, C.1    Murayama, N.2    Rostami-Hodjegan, A.3    Yamazaki, H.4
  • 88
    • 33748636018 scopus 로고    scopus 로고
    • Introduction to in vitro estimation of metabolic stability and drug interactions of new chemical entities in drug discovery and development
    • Baranczewski P, Stanczak A, Sundberg K et al. Introduction to in vitro estimation of metabolic stability and drug interactions of new chemical entities in drug discovery and development.Pharmacol. Rep. 58(4), 453-472 (2006).
    • (2006) Pharmacol. Rep. , vol.58 , Issue.4 , pp. 453-472
    • Baranczewski, P.1    Stanczak, A.2    Sundberg, K.3
  • 89
    • 0043031339 scopus 로고    scopus 로고
    • Predicting ADME properties and side effects: The BioPrint approach
    • Krejsa CM, Horvath D, Rogalski SL et al. Predicting ADME properties and side effects: the BioPrint approach.Curr. Opin. Drug Discov. Devel. 6(4), 470-480 (2003).
    • (2003) Curr. Opin. Drug Discov. Devel. , vol.6 , Issue.4 , pp. 470-480
    • Krejsa, C.M.1    Horvath, D.2    Rogalski, S.L.3
  • 90
    • 35448956127 scopus 로고    scopus 로고
    • WOMBAT and WOMBAT-PK: Bioactivity databases for lead and drug discovery
    • Schreiber SL, Kapoor TM, Wess G (Eds). Wiley-VCH, Wenheim, Germany
    • Olah M, Rad R, Ostopovici L et al. WOMBAT and WOMBAT-PK: bioactivity databases for lead and drug discovery.In: Chemical Biology: from Small Molecules to Systems Biology and Drug Design.Schreiber SL, Kapoor TM, Wess G (Eds).Wiley-VCH, Wenheim, Germany (2007).
    • (2007) Chemical Biology: From Small Molecules to Systems Biology and Drug Design
    • Olah, M.1    Rad, R.2    Ostopovici, L.3
  • 91
    • 78651287426 scopus 로고    scopus 로고
    • DrugBank 3.0: A comprehensive resource for "omics" research on drugs
    • Knox C, Law V, Jewison T et al. DrugBank 3.0: a comprehensive resource for "omics" research on drugs.Nucleic Acids Res. 39, D1035-D1041 (2011).
    • (2011) Nucleic Acids Res. , vol.39
    • Knox, C.1    Law, V.2    Jewison, T.3
  • 93
    • 84862192766 scopus 로고    scopus 로고
    • ChEMBL: A large-scale bioactivity database for drug discovery
    • Gaulton A, Bellis LJ, Bento AP et al. ChEMBL: a large-scale bioactivity database for drug discovery.Nucleic Acids Res. 40(D1), D1100-D1107 (2011).
    • (2011) Nucleic Acids Res. , vol.40 , Issue.D1
    • Gaulton, A.1    Bellis, L.J.2    Bento, A.P.3
  • 94
    • 46449114275 scopus 로고    scopus 로고
    • Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds
    • Obach RS, Lombardo F, Waters NJ.Trend analysis of a database of intravenous pharmacokinetic parameters in humans for 670 drug compounds.Drug Metab. Dispos. 36(7), 1385-1405 (2008).
    • (2008) Drug Metab. Dispos. , vol.36 , Issue.7 , pp. 1385-1405
    • Obach, R.S.1    Lombardo, F.2    Waters, N.J.3
  • 95
    • 1942539332 scopus 로고    scopus 로고
    • Prediction of in vitro metabolic stability of calcitriol analogs by QSAR
    • Jensen BF, Sørensen MD, Kissmeyer A-M et al. Prediction of in vitro metabolic stability of calcitriol analogs by QSAR.J. Comput. Aided Mol. Des. 17(12), 849-859 (2003).
    • (2003) J. Comput. Aided Mol. Des. , vol.17 , Issue.12 , pp. 849-859
    • Jensen, B.F.1    Sørensen, M.D.2    Kissmeyer, A.-M.3
  • 96
    • 0031015345 scopus 로고    scopus 로고
    • Human P450 metabolism of warfarin
    • Kaminsky LS, Zhang ZY.Human P450 metabolism of warfarin.Pharmacol. Ther. 73(1), 67-74 (1997).
    • (1997) Pharmacol. Ther. , vol.73 , Issue.1 , pp. 67-74
    • Kaminsky, L.S.1    Zhang, Z.Y.2
  • 97
    • 84861646776 scopus 로고    scopus 로고
    • Reactions and enzymes in the metabolism of drugs and other xenobiotics
    • Testa B, Pedretti A, Vistoli G.Reactions and enzymes in the metabolism of drugs and other xenobiotics.Drug Discov. Today 17(11-12), 549-560 (2012).
    • (2012) Drug Discov. Today , vol.17 , Issue.11-12 , pp. 549-560
    • Testa, B.1    Pedretti, A.2    Vistoli, G.3
  • 98
    • 84857570176 scopus 로고    scopus 로고
    • Analysis of commercial and public bioactivity databases
    • Tiikkainen P, Franke L.Analysis of commercial and public bioactivity databases.J. Chem. Inf. Model. 52(2), 319-326 (2012).
    • (2012) J. Chem. Inf. Model. , vol.52 , Issue.2 , pp. 319-326
    • Tiikkainen, P.1    Franke, L.2
  • 99
    • 0032841730 scopus 로고    scopus 로고
    • Use and value of metabolism databases
    • Hawkins D.Use and value of metabolism databases.Drug Discov. Today 4(10), 466-471 (1999).
    • (1999) Drug Discov. Today , vol.4 , Issue.10 , pp. 466-471
    • Hawkins, D.1
  • 100
    • 40949161450 scopus 로고    scopus 로고
    • In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic
    • Marchant CA, Briggs KA, Long A.In silico tools for sharing data and knowledge on toxicity and metabolism: Derek for Windows, Meteor, and Vitic.Toxicol. Mech. Methods.18(2-3), 177-187 (2008).
    • (2008) Toxicol. Mech. Methods. , vol.18 , Issue.2-3 , pp. 177-187
    • Marchant, C.A.1    Briggs, K.A.2    Long, A.3
  • 101
    • 78049385182 scopus 로고    scopus 로고
    • Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties
    • Gupta RR, Gifford EM, Liston T et al. Using open source computational tools for predicting human metabolic stability and additional absorption, distribution, metabolism, excretion, and toxicity properties.Drug Metab. Dispos. 38(11), 2083-2090 (2010).
    • (2010) Drug Metab. Dispos. , vol.38 , Issue.11 , pp. 2083-2090
    • Gupta, R.R.1    Gifford, E.M.2    Liston, T.3
  • 102
    • 33644512739 scopus 로고    scopus 로고
    • Why relevant chemical information cannot be exchanged without disclosing structures
    • Filimonov D, Poroikov V.Why relevant chemical information cannot be exchanged without disclosing structures.J. Comput. Aided Mol. Des. 19(9-10), 705-713 (2005).
    • (2005) J. Comput. Aided Mol. Des. , vol.19 , Issue.9-10 , pp. 705-713
    • Filimonov, D.1    Poroikov, V.2
  • 103
    • 33644531887 scopus 로고    scopus 로고
    • Possibilities for transfer of relevant data without revealing structural information
    • Clement OO, Güner OF.Possibilities for transfer of relevant data without revealing structural information.J. Comput. Aided Mol. Des. 19(9-10), 731-738 (2005).
    • (2005) J. Comput. Aided Mol. Des. , vol.19 , Issue.9-10 , pp. 731-738
    • Clement, O.O.1    Güner, O.F.2
  • 105
    • 33748124863 scopus 로고    scopus 로고
    • Machine learning techniques for in silico modeling of drug metabolism
    • Fox T, Kriegl JM.Machine learning techniques for in silico modeling of drug metabolism.Curr. Top. Med. Chem. 6(15), 1579-1591 (2006).
    • (2006) Curr. Top. Med. Chem. , vol.6 , Issue.15 , pp. 1579-1591
    • Fox, T.1    Kriegl, J.M.2
  • 106
    • 84859641246 scopus 로고    scopus 로고
    • National prescription for drug development
    • Wadman M.National prescription for drug development.Nat. Biotechnol. 30(4), 309-312 (2012).
    • (2012) Nat. Biotechnol. , vol.30 , Issue.4 , pp. 309-312
    • Wadman, M.1
  • 107
    • 33746931581 scopus 로고    scopus 로고
    • On outliers and activity cliffs -why QSAR often disappoints
    • Maggiora GM.On outliers and activity cliffs -why QSAR often disappoints.J. Chem. Inf. Model. 46(4), 1535 (2006).
    • (2006) J. Chem. Inf. Model. , vol.46 , Issue.4 , pp. 1535
    • Maggiora, G.M.1
  • 108
    • 79952117852 scopus 로고    scopus 로고
    • The ups and downs of structure-activity landscapes
    • Guha R.The ups and downs of structure-activity landscapes.Methods Mol. Biol. 672, 101-117 (2011).
    • (2011) Methods Mol. Biol. , vol.672 , pp. 101-117
    • Guha, R.1
  • 109
    • 0038483330 scopus 로고    scopus 로고
    • Clinical pharmacogenetics
    • Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds). Academic Press, San Diego, CA, USA
    • Flockhart DA.Clinical pharmacogenetics.In: Principles of Clinical Pharmacology.Atkinson AJ Jr, Daniels CE, Dedrick RL, Grudzinskas CV, Markey SP (Eds).Academic Press, San Diego, CA, USA (2001).
    • (2001) Principles of Clinical Pharmacology
    • Flockhart, D.A.1
  • 110
    • 84891736604 scopus 로고    scopus 로고
    • Accelrys.Metabolite.http://accelrys.com/products/databases/bioactivity/ metabolite.html
  • 111
    • 84891743090 scopus 로고    scopus 로고
    • Accelrys.Metabolism.http://web.archive.org/web/20011215121925/www. accelrys.com/chem.-db/metabolism.html
  • 112
    • 84891740510 scopus 로고    scopus 로고
    • GeneGo.MetaBase.www.genego.com/metabase.php
    • MetaBase
  • 113
    • 84891737822 scopus 로고    scopus 로고
    • GeneGo.MetaDrug.www.genego.com/metadrug.php
    • MetaDrug
  • 114
    • 84891736358 scopus 로고    scopus 로고
    • CompuDrug.MetabolExpert.www.compudrug.com/?q=node/36
    • MetabolExpert
  • 115
    • 84891735442 scopus 로고    scopus 로고
    • Source of metabolic reactions
    • CompuDrug.Source of metabolic reactions.www.compudrug.com/sites/default/ files/filepicker/1/source-of-metabolic-reactions.pdf
  • 116
    • 84891740566 scopus 로고    scopus 로고
    • MultiCASE.META.www.multicase.com/products/prod05.htm
    • META
  • 118
    • 84891749108 scopus 로고    scopus 로고
    • Optibrium.StarDrop.www.optibrium.com/stardrop
    • StarDrop
  • 119
    • 84891744671 scopus 로고    scopus 로고
    • Optibrium.FAQs: P450 models.www.optibrium.com/community/faq/p450-models
    • FAQs: P450 Models
  • 120
    • 84876465772 scopus 로고    scopus 로고
    • Simulations Plus.ADMET Predictor.www.simulations-plus.com/Products.aspx? grpID=1&cID=11&pID=13
    • ADMET Predictor
  • 122
    • 84891736181 scopus 로고    scopus 로고
    • Simulations Plus.Metabolism product module.www.simulations-plus.com/ Products.aspx?pID=13&mID=15
    • Metabolism Product Module
  • 123
    • 84891743879 scopus 로고    scopus 로고
    • Molecular Discovery.MetaSite.www.moldiscovery.com/soft-metasite.php
    • MetaSite
  • 124
    • 84891741246 scopus 로고    scopus 로고
    • Laboratory of Mathematical Chemistry
    • Laboratory of Mathematical Chemistry.TIMES.http://oasis-lmc.org/?section= software&swid=4
    • TIMES
  • 125
    • 84891744885 scopus 로고    scopus 로고
    • ChemAxon.Metabolizer preview.www.chemaxon.com/products/metabolizer- preview
    • Metabolizer Preview
  • 126
    • 84891740836 scopus 로고    scopus 로고
    • Fujitsu Kyushu Systems.ADME database.http://jp.fujitsu.com/group/kyushu/ en/services/admedatabase
    • ADME Database
  • 127
    • 84891740836 scopus 로고    scopus 로고
    • FQS Poland.ADME database.www.fqs.pl/chemistry-materials-life-science/ products/adme-db
    • ADME Database
  • 130
  • 131
    • 84891738113 scopus 로고    scopus 로고
    • University of Copenhagen
    • University of Copenhagen.SMARTCyp Web Service.www.farma.ku.dk/smartcyp
    • SMARTCyp Web Service
  • 132
    • 84891744321 scopus 로고    scopus 로고
    • Rensselaer Exploratory Center for Cheminformatics Research
    • Rensselaer Exploratory Center for Cheminformatics Research.RS- WebPredictor.http://reccr.chem.rpi.edu/Software/ RS-WebPredictor
    • RS-WebPredictor
  • 133
    • 84875150504 scopus 로고    scopus 로고
    • ACD/Labs.ACD/Percepta.www.acdlabs.com/products/percepta
    • ACD/Percepta
  • 134
    • 84891735602 scopus 로고    scopus 로고
    • ACD/Labs.ACD/ADME suite.http://web.archive.org/web/20090622115310/www. acdlabs.com/products/admet/adme
    • ACD/ADME Suite
  • 135
    • 84891748795 scopus 로고    scopus 로고
    • ACD/Labs.P450 regioselectivity.www.acdlabs.com/download/app/admet/1006- p450regioselectivity.pdf
    • P450 Regioselectivity
  • 137
    • 84880559035 scopus 로고    scopus 로고
    • University of Cambridge
    • University of Cambridge.MetaPrint2D.www-metaprint2d.ch.cam.ac.uk
    • MetaPrint2D
  • 138
    • 84880559035 scopus 로고    scopus 로고
    • Sourceforge.MetaPrint2D.http://sourceforge.net/projects/metaprint2d
    • MetaPrint2D
  • 139
    • 84880559035 scopus 로고    scopus 로고
    • Bioclipse Wiki.MetaPrint2D.http://wiki.bioclipse.net/index.php?title= MetaPrint2D
    • MetaPrint2D
  • 141
    • 84891745240 scopus 로고    scopus 로고
    • Fujitsu
    • Fujitsu.BioFrontier/P450: major functions.http://web.archive.org/web/ 20070813232709/www.fqs.pl/life-science/biofrontier/functions
    • BioFrontier/P450: Major Functions
  • 142
    • 84872265994 scopus 로고    scopus 로고
    • National Center for Biotechnology Information.The PubChem Project.http://pubchem.ncbi.nlm.nih.gov
    • The PubChem Project
  • 143
    • 84856513620 scopus 로고    scopus 로고
    • AID 410
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 410.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=410
    • PubChem BioAssay Database
  • 144
    • 84856513620 scopus 로고    scopus 로고
    • AID 884
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 884.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=884
    • PubChem BioAssay Database;
  • 145
    • 84856513620 scopus 로고    scopus 로고
    • AID 883
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 883.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=883
    • PubChem BioAssay Database
  • 146
    • 84856513620 scopus 로고    scopus 로고
    • AID 899
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 899.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=899
    • PubChem BioAssay Database
  • 147
    • 84856513620 scopus 로고    scopus 로고
    • AID 891
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 891.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=891
    • PubChem BioAssay Database;
  • 148
    • 84856513620 scopus 로고    scopus 로고
    • AID 1851
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 1851.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1851
    • PubChem BioAssay Database
  • 149
    • 84856513620 scopus 로고    scopus 로고
    • AID 777
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 777.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=777
    • PubChem BioAssay Database;
  • 150
    • 84856513620 scopus 로고    scopus 로고
    • AID 778
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 778.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=778
    • PubChem BioAssay Database;
  • 151
    • 84856513620 scopus 로고    scopus 로고
    • AID 2804
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 2804.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=2804
    • PubChem BioAssay Database;
  • 152
    • 84856513620 scopus 로고    scopus 로고
    • AID 885
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 885.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=885
    • PubChem BioAssay Database;
  • 153
    • 84856513620 scopus 로고    scopus 로고
    • AID 1024
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 1024.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1024
    • PubChem BioAssay Database;
  • 154
    • 84856513620 scopus 로고    scopus 로고
    • AID 1025
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 1025.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1025
    • PubChem BioAssay Database;
  • 155
  • 156
    • 84891748111 scopus 로고    scopus 로고
    • GeneXplain.PASS.www.genexplain.com/pass
    • PASS
  • 157
    • 84891740306 scopus 로고    scopus 로고
    • Optibrium.FAQs: ADME QSAR models.www.optibrium.com/community/faq/ adme-qsar-models
    • FAQs: ADME QSAR Models
  • 159
    • 37249062877 scopus 로고    scopus 로고
    • Accelrys.Discovery studio.http://accelrys.com/products/discovery-studio
    • Discovery Studio
  • 161
    • 84891747734 scopus 로고    scopus 로고
    • Accelrys.ADME-Tox component collection.http://accelrys.com/products/ pipeline-pilot/ component-collections/adme-tox.html
    • ADME-Tox Component Collection
  • 162
    • 84891746257 scopus 로고    scopus 로고
    • FQS Poland.ADMEWORKS predictor models.http://www.fqs.pl/chemistry- materials-life-science/products/admeworks-predictor/ models
    • ADMEWORKS Predictor Models
  • 164
    • 84891741682 scopus 로고    scopus 로고
    • Biograf 3R.VirtualToxLab.www.biograf.ch/index.php?id=projects&subid= virtualtoxlab
    • VirtualToxLab
  • 165
    • 77955798710 scopus 로고    scopus 로고
    • US FDA.Drugs@FDA.www.accessdata.fda.gov/scripts/cder/drugsatfda/index.cfm
    • Drugs@FDA
  • 166
    • 84891741120 scopus 로고    scopus 로고
    • Cerep.BioPrint profile and services.www.cerep.fr/cerep/users/pages/ ProductsServices/bioprintservices.asp
    • BioPrint Profile and Services
  • 167
    • 84891740588 scopus 로고    scopus 로고
    • Sunset Molecular.WOMBAT-PK.www.sunsetmolecular.com/index.php?option=com- content&view=article&id=16&Itemid=11
    • WOMBAT-PK
  • 168
  • 169
    • 84891743832 scopus 로고    scopus 로고
    • Aureus Sciences.ADME overview.www.aureus-sciences.com/aureus/web/guest/ adme-overview
    • ADME Overview
  • 170
    • 84891745458 scopus 로고    scopus 로고
    • Aureus Sciences.AurPASS.www.aureus-sciences.com/aureus/web/guest/aurpass- overview
    • AurPASS
  • 174
    • 84856513620 scopus 로고    scopus 로고
    • AID 1940
    • National Center for Biotechnology Information.PubChem BioAssay database; AID 1940.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1940
    • PubChem BioAssay Database
  • 175
    • 84856513620 scopus 로고    scopus 로고
    • AID 1555
    • National Center for Biotechnology Information.PubChem BioAssay Database; AID 1555.http://pubchem.ncbi.nlm.nih.gov/assay/assay.cgi?aid=1555
    • PubChem BioAssay Database;
  • 176
    • 84891741267 scopus 로고    scopus 로고
    • CompuDrug.MEXAlert.www.compudrug.com/?q=node/37
    • MEXAlert
  • 177
    • 84891737937 scopus 로고    scopus 로고
    • Schrödinger.QikProp.www.schrodinger.com/products/14/17
    • QikProp
  • 180
    • 84891741214 scopus 로고    scopus 로고
    • KNIME.www.knime.org
  • 181
    • 84891740111 scopus 로고    scopus 로고
    • Molecular Libraries Program.Center capabilities.https://mli.nih.gov/mli/ mlpcn/mlpcn-probe-production-centers
    • Center Capabilities


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.