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Volumn 2, Issue 3, 2003, Pages 192-204

ADMET in silico modelling: Towards prediction paradise?

Author keywords

[No Author keywords available]

Indexed keywords

ANTIHISTAMINIC AGENT; CYTOCHROME P450 2C9; CYTOCHROME P450 3A4; DRUG;

EID: 0037364162     PISSN: 14741776     EISSN: None     Source Type: Journal    
DOI: 10.1038/nrd1032     Document Type: Review
Times cited : (1656)

References (108)
  • 1
    • 0030886937 scopus 로고    scopus 로고
    • Managing the drug discovery/development interface
    • Kennedy, T. Managing the drug discovery/development interface. Drug Disc. Today 2, 436-444 (1997).
    • (1997) Drug Disc. Today , vol.2 , pp. 436-444
    • Kennedy, T.1
  • 2
    • 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. Dev. 5, 33-43 (2002).
    • (2002) Curr. Opin. Drug Disc. Dev. , vol.5 , pp. 33-43
    • Van de Waterbeemd, H.1
  • 3
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski, J. & Kubinyi, H. A scoring scheme for discriminating between drugs and nondrugs. J. Med. Chem. 41, 3325-3329 (1998).
    • (1998) J. Med. Chem. , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 4
    • 0035913046 scopus 로고    scopus 로고
    • Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS)
    • Anzali, S., Barnickel, G., Cezanne, B., Krug, M., Filimonov, D. & Poroikov, V. Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS). J. Med. Chem. 44, 2432-2437 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 2432-2437
    • Anzali, S.1    Barnickel, G.2    Cezanne, B.3    Krug, M.4    Filimonov, D.5    Poroikov, V.6
  • 5
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A., Lombardo, F., Dominy, B. W. & Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug. Del. Revs. 23, 3-25 (1997).
    • (1997) Adv. Drug. Del. Revs. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 6
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski, C. A. Drug-like properties and the causes of poor solubility and poor permeability. J. Pharmacol. Toxicol. Methods 44, 235-249 (2001).
    • (2001) J. Pharmacol. Toxicol. Methods , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 7
    • 0035953319 scopus 로고    scopus 로고
    • Property-based design: Optimisation of drug absorption and pharmacokinetics
    • Van de Waterbeemd, H., Smith, D. A., Beaumont, K. & Walker, D. K. Property-based design: Optimisation of drug absorption and pharmacokinetics. J. Med. Chem. 44, 1313-1333 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 1313-1333
    • Van de Waterbeemd, H.1    Smith, D.A.2    Beaumont, K.3    Walker, D.K.4
  • 8
    • 0003641826 scopus 로고
    • Concepts and Applications of Molecular Similarity Analysis
    • (Wiley Interscience, New York)
    • Johnson, M. A. & Maggiora, G. M. Concepts and Applications of Molecular Similarity Analysis (Wiley Interscience, New York, 1990).
    • (1990)
    • Johnson, M.A.1    Maggiora, G.M.2
  • 9
    • 0036589082 scopus 로고    scopus 로고
    • SLIPPER-2001 - Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity
    • Raevsky, O. A., Trepalin, S. V., Trepalina, H. P., Gerasimenko, V. A. & Raevskaja, O. E. SLIPPER-2001 - Software for predicting molecular properties on the basis of physicochemical descriptors and structural similarity. J. Chem. Inf. Comput. Sci. 42, 540-549 (2002)
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 540-549
    • Raevsky, O.A.1    Trepalin, S.V.2    Trepalina, H.P.3    Gerasimenko, V.A.4    Raevskaja, O.E.5
  • 10
    • 0242388352 scopus 로고    scopus 로고
    • The power of prediction
    • (January)
    • Janssen, D. The power of prediction. Drug Disc. 38-40 (January 2002).
    • (2002) Drug Disc. , pp. 38-40
    • Janssen, D.1
  • 11
    • 0036221147 scopus 로고    scopus 로고
    • Predictive, computational models of ADME properties
    • (March)
    • Carlson, T. J. & Segall, M. D. Predictive, computational models of ADME properties. Curr. Drug Disc. 34-36 (March 2002)
    • (2002) Curr. Drug Disc. , pp. 34-36
    • Carlson, T.J.1    Segall, M.D.2
  • 12
    • 0035153842 scopus 로고    scopus 로고
    • Computational methods to estimate drug development parameters
    • Podlogar, B. L., Muegge, I. & Brice, L. J. Computational methods to estimate drug development parameters. Curr. Opin. Drug Disc. Dev. 4, 102-109 (2001).
    • (2001) Curr. Opin. Drug Disc. Dev. , vol.4 , pp. 102-109
    • Podlogar, B.L.1    Muegge, I.2    Brice, L.J.3
  • 14
    • 0034902212 scopus 로고    scopus 로고
    • Application of in silico approaches to predicting drug-drug interactions
    • Ekins, S. & Wrighton, S. A. Application of in silico approaches to predicting drug-drug interactions. J. Pharmacol. Toxicol. Methods 45, 65-69 (2001).
    • (2001) J. Pharmacol. Toxicol. Methods , vol.45 , pp. 65-69
    • Ekins, S.1    Wrighton, S.A.2
  • 15
    • 0035069388 scopus 로고    scopus 로고
    • Use of in vitro drug metabolism data to evaluate metabolic drug-drug interactions in man: The need for quantitative databases
    • Rodrigues, A. D., Winchell, G. A. & Dobrinska, M. R. Use of in vitro drug metabolism data to evaluate metabolic drug-drug interactions in man: the need for quantitative databases. J. Clin. Pharmacol. 41, 368-373 (2001)
    • (2001) J. Clin. Pharmacol. , vol.41 , pp. 368-373
    • Rodrigues, A.D.1    Winchell, G.A.2    Dobrinska, M.R.3
  • 16
    • 0034862327 scopus 로고    scopus 로고
    • The use of in vitro methods to predict in vivo pharmacokinetics and drug interactions
    • Bachman, K. A. & Ghosh, R. The use of in vitro methods to predict in vivo pharmacokinetics and drug interactions. Curr. Drug Metab. 2, 299-314 (2001).
    • (2001) Curr. Drug Metab. , vol.2 , pp. 299-314
    • Bachman, K.A.1    Ghosh, R.2
  • 17
    • 0037082199 scopus 로고    scopus 로고
    • The emerging importance of predictive ADME simulation in drug discovery
    • Beresford, A. P., Selick, H. E. & Tarbit M. H. The emerging importance of predictive ADME simulation in drug discovery. Drug Disc. Today 7, 109-116 (2002).
    • (2002) Drug Disc. Today , vol.7 , pp. 109-116
    • Beresford, A.P.1    Selick, H.E.2    Tarbit, M.H.3
  • 21
    • 0034625096 scopus 로고    scopus 로고
    • Molecular fields in quantitative structure-permeation relationships: The VolSurf approach
    • Cruciani, G., Crivori, P., Carrupt, P. A. & Testa, B. Molecular fields in quantitative structure-permeation relationships: The VolSurf approach. Theochem. 503, 17-30 (2000)
    • (2000) Theochem. , vol.503 , pp. 17-30
    • Cruciani, G.1    Crivori, P.2    Carrupt, P.A.3    Testa, B.4
  • 22
    • 0036622398 scopus 로고    scopus 로고
    • Computer-aided drug design: The role of quantitative structure-property, structure-activity and structure-metabolism relationships (QSPR, QSAR, QSMR)
    • Buchwald, P. & Bodor, N. Computer-aided drug design: the role of quantitative structure-property, structure-activity and structure-metabolism relationships (QSPR, QSAR, QSMR). Drug Future 27, 577-588 (2002).
    • (2002) Drug Future , vol.27 , pp. 577-588
    • Buchwald, P.1    Bodor, N.2
  • 24
    • 0242388351 scopus 로고    scopus 로고
    • (Eds) (Ernst-Schering Research Foundation Workshop Series No. 37, Springer)
    • Van de Waterbeemd, H. In Pharmacokinetic Challenges in Drug Discovery (Eds) 213-234 (Ernst-Schering Research Foundation Workshop Series No. 37, Springer, 2001).
    • (2001) Pharmacokinetic Challenges in Drug Discovery , pp. 213-234
    • Van de Waterbeemd, H.1
  • 26
    • 0034655372 scopus 로고    scopus 로고
    • A high-throughput screening method for the determination of aqueous drug solubility using laser nephelometry in microtiter plates
    • Bevan, C. D. & Lloyd, R. S. A high-throughput screening method for the determination of aqueous drug solubility using laser nephelometry in microtiter plates. Anal. Chem. 72, 1781-1787 (2000).
    • (2000) Anal. Chem. , vol.72 , pp. 1781-1787
    • Bevan, C.D.1    Lloyd, R.S.2
  • 27
    • 0037204544 scopus 로고    scopus 로고
    • Prediction of drug solubility from structure
    • Jorgensen, W. L. & Duffy, E. M. Prediction of drug solubility from structure. Adv. Drug Del. Rev. 54, 355-366 (2002).
    • (2002) Adv. Drug Del. Rev. , vol.54 , pp. 355-366
    • Jorgensen, W.L.1    Duffy, E.M.2
  • 28
    • 0036179239 scopus 로고    scopus 로고
    • Experimental and computational screening models for prediction of aqueous drug solubility
    • Bergstrom, C. A. S., Norinder, U., Luthman, K. & Artursson, P. Experimental and computational screening models for prediction of aqueous drug solubility. Pharm. Res. 19, 182-188 (2002).
    • (2002) Pharm. Res. , vol.19 , pp. 182-188
    • Bergstrom, C.A.S.1    Norinder, U.2    Luthman, K.3    Artursson, P.4
  • 29
    • 0028889384 scopus 로고
    • A rigorous test for SPARC's chemical reactivity models: Estimation of more than 4300 ionization pKas
    • Hilal, S. H., Karickhoff, S. W. & Carreira, L. A. A rigorous test for SPARC's chemical reactivity models: estimation of more than 4300 ionization pKas. Quant. Struct.-Act. Relat. 14, 348-355 (1995).
    • (1995) Quant. Struct.-Act. Relat. , vol.14 , pp. 348-355
    • Hilal, S.H.1    Karickhoff, S.W.2    Carreira, L.A.3
  • 30
    • 0033768272 scopus 로고    scopus 로고
    • Quantitative estimation of drug absorption in humans for passively transported compounds on the basis of their physico-chemical parameters
    • Raevsky, O. A., Fetisov, V. I., Trepalina, E. P., McFarland, J. W. & Schaper, K.-J. Quantitative estimation of drug absorption in humans for passively transported compounds on the basis of their physico-chemical parameters. Quant. Struct. Act. Relat. 19, 366-374 (2000).
    • (2000) Quant. Struct. Act. Relat. , vol.19 , pp. 366-374
    • Raevsky, O.A.1    Fetisov, V.I.2    Trepalina, E.P.3    McFarland, J.W.4    Schaper, K.-J.5
  • 31
    • 0035821601 scopus 로고    scopus 로고
    • Experimental and computational screening models for the prediction of intestinal drug absorption
    • Stenberg, P., Norinder, U., Luthman, K. & Artursson, P. Experimental and computational screening models for the prediction of intestinal drug absorption. J. Med. Chem. 44, 1927-1937 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 1927-1937
    • Stenberg, P.1    Norinder, U.2    Luthman, K.3    Artursson, P.4
  • 32
    • 0034609833 scopus 로고    scopus 로고
    • Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
    • Ertl, P., Rohde, B. & Selzer, P. Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J. Med. Chem. 43, 3714-3717 (2000).
    • (2000) J. Med. Chem. , vol.43 , pp. 3714-3717
    • Ertl, P.1    Rohde, B.2    Selzer, P.3
  • 33
    • 0036489453 scopus 로고    scopus 로고
    • Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis
    • Kulkarni, A., Yi, H. & Hopfinger, A. J. Predicting Caco-2 cell permeation coefficients of organic molecules using membrane-interaction QSAR analysis. J. Chem. Inf. Comput. Sci. 42, 331-342 (2002).
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 331-342
    • Kulkarni, A.1    Yi, H.2    Hopfinger, A.J.3
  • 34
    • 0036175307 scopus 로고    scopus 로고
    • Unmasking the dynamic interplay between intestinal P-glycoprotein and CYP3A4
    • Cummins, C. L., Jacobsen, W. & Benet, L. Z. Unmasking the dynamic interplay between intestinal P-glycoprotein and CYP3A4. J. Pharmacol. Exp. Ther. 300, 1036-1045 (2002).
    • (2002) J. Pharmacol. Exp. Ther. , vol.300 , pp. 1036-1045
    • Cummins, C.L.1    Jacobsen, W.2    Benet, L.Z.3
  • 35
    • 0035156232 scopus 로고    scopus 로고
    • Progress and limitations in the use of in vitro cell cultures to serve as a permeability screen for the blood-brain barrier
    • Gumbleton, M. & Audus, K. L. Progress and limitations in the use of in vitro cell cultures to serve as a permeability screen for the blood-brain barrier. J. Pharm. Sci. 90, 1681-1698 (2001).
    • (2001) J. Pharm. Sci. , vol.90 , pp. 1681-1698
    • Gumbleton, M.1    Audus, K.L.2
  • 36
    • 0034992583 scopus 로고    scopus 로고
    • Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors
    • Zhao, Y. H., Le, J., Abraham, M. H., Hersey, A., Eddershaw P. J., Luscombe, C. N., Boutina, D., Beck, G., Sherborne, B., Cooper, I. & Platts, J. A. Evaluation of human intestinal absorption data and subsequent derivation of a quantitative structure-activity relationship (QSAR) with the Abraham descriptors. J. Pharm. Sci. 90, 749-784 (2001).
    • (2001) J. Pharm. Sci. , vol.90 , pp. 749-784
    • Zhao, Y.H.1    Le, J.2    Abraham, M.H.3    Hersey, A.4    Eddershaw, P.J.5    Luscombe, C.N.6    Boutina, D.7    Beck, G.8    Sherborne, B.9    Cooper, I.10    Platts, J.A.11
  • 38
    • 0034887577 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices
    • Norinder, U. & Österberg, T. Theoretical calculation and prediction of drug transport processes using simple parameters and partial least squares projections to latent structures (PLS) statistics. The use of electrotopological state indices. J. Pharm. Sci. 90, 1076-1085 (2001).
    • (2001) J. Pharm. Sci. , vol.90 , pp. 1076-1085
    • Norinder, U.1    Österberg, T.2
  • 39
    • 84962461921 scopus 로고    scopus 로고
    • Predicting oral drug absorption in humans
    • (Transport Processes in Pharmaceutical Systems)
    • Yu, L. X., Gatlin, L. & Amidon, G. L. Predicting oral drug absorption in humans. Drugs Pharm. Sci. 102 (Transport Processes in Pharmaceutical Systems), 377-409 (2000).
    • (2000) Drugs Pharm. Sci. , vol.102 , pp. 377-409
    • Yu, L.X.1    Gatlin, L.2    Amidon, G.L.3
  • 40
    • 77956631092 scopus 로고    scopus 로고
    • Quantitative approaches to delineate passive transport mechanisms in cell culture monolayers
    • (Transport Processes in Pharmaceutical Systems)
    • Ho, N. F. H., Raub, T. J., Burton, P. S., Barsuhn, C. L., Adson, A., Audus, K. L. & Borchardt, R. T. Quantitative approaches to delineate passive transport mechanisms in cell culture monolayers. Drugs Pharm. Sci. 102 (Transport Processes in Pharmaceutical Systems), 219-316 (2000).
    • (2000) Drugs Pharm. Sci. , vol.102 , pp. 219-316
    • Ho, N.F.H.1    Raub, T.J.2    Burton, P.S.3    Barsuhn, C.L.4    Adson, A.5    Audus, K.L.6    Borchardt, R.T.7
  • 41
    • 0035081938 scopus 로고    scopus 로고
    • Theoretically-derived molecular descriptors important in human intestinal absorption
    • Agatonovic-Kustrin, S., Beresford, R. & Yusof, A. P. M. Theoretically-derived molecular descriptors important in human intestinal absorption. J. Pharm. Biomed. Anal. 25, 227-237 (2001).
    • (2001) J. Pharm. Biomed. Anal. , vol.25 , pp. 227-237
    • Agatonovic-Kustrin, S.1    Beresford, R.2    Yusof, A.P.M.3
  • 42
    • 0035093109 scopus 로고    scopus 로고
    • Correlation of drug absorption with molecular charge distribution
    • Fu, X. C., Liang, W. Q. & Yu, Q. S. Correlation of drug absorption with molecular charge distribution. Pharmazie 56, 267-268 (2001).
    • (2001) Pharmazie , vol.56 , pp. 267-268
    • Fu, X.C.1    Liang, W.Q.2    Yu, Q.S.3
  • 43
    • 0035478779 scopus 로고    scopus 로고
    • Predicting the impact of physiological and biochemical processes on oral drug bioavailability
    • Agoram, B., Woltosz W. S. & Bolger, M. B. Predicting the impact of physiological and biochemical processes on oral drug bioavailability. Adv. Drug Del. Rev. 90, S41-S67 (2001).
    • (2001) Adv. Drug Del. Rev. , vol.90
    • Agoram, B.1    Woltosz, W.S.2    Bolger, M.B.3
  • 44
    • 0033999569 scopus 로고    scopus 로고
    • Development of predictive pharmacokinetic simulation models for drug discovery
    • Norris, D. A., Leesman, G. D., Sinko, P. J. & Grass, G. M. Development of predictive pharmacokinetic simulation models for drug discovery. J. Contr. Rel. 65, 55-62 (2000).
    • (2000) J. Contr. Rel. , vol.65 , pp. 55-62
    • Norris, D.A.1    Leesman, G.D.2    Sinko, P.J.3    Grass, G.M.4
  • 45
    • 0036803219 scopus 로고    scopus 로고
    • Prediction of intestinal absorption: Comparative assessment of GastroPlus and iDEA
    • Parrott, N. & Lavé, T. Prediction of intestinal absorption: comparative assessment of GastroPlus and iDEA. Eur. J. Pharm. Sci. 17, 51-61 (2002)
    • (2002) Eur. J. Pharm. Sci. , vol.17 , pp. 51-61
    • Parrott, N.1    Lavé, T.2
  • 46
    • 0037030653 scopus 로고    scopus 로고
    • Molecular properties that influence the oral bioavailability of drug candidates
    • Veber, D. F., Johnson, S. R., Cheng, H. Y., Smith, B. R., Ward, K. W. & Kopple, K. D. Molecular properties that influence the oral bioavailability of drug candidates. J. Med. Chem. 45, 2615-2623 (2002)
    • (2002) J. Med. Chem. , vol.45 , pp. 2615-2623
    • Veber, D.F.1    Johnson, S.R.2    Cheng, H.Y.3    Smith, B.R.4    Ward, K.W.5    Kopple, K.D.6
  • 47
    • 0034729673 scopus 로고    scopus 로고
    • QSAR model for drug human oral bioavailability
    • Yoshida, F. & Topliss, J. G. QSAR model for drug human oral bioavailability. J. Med. Chem. 43, 2575-2585 (2000).
    • (2000) J. Med. Chem. , vol.43 , pp. 2575-2585
    • Yoshida, F.1    Topliss, J.G.2
  • 48
    • 0033840471 scopus 로고    scopus 로고
    • Predicting human oral bioavailability of a compound: Development of a novel quantitative, structure-bioavailability relationship
    • Andrews, C. W., Bennett, L. & Yu, L. X. Predicting human oral bioavailability of a compound: development of a novel quantitative, structure-bioavailability relationship. Pharm. Res. 17, 639-644 (2000)
    • (2000) Pharm. Res. , vol.17 , pp. 639-644
    • Andrews, C.W.1    Bennett, L.2    Yu, L.X.3
  • 51
    • 0037122748 scopus 로고    scopus 로고
    • A graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates
    • Mandagere, A. K., Thompson, T. N. & Hwang, K. K. A graphical model for estimating oral bioavailability of drugs in humans and other species from their Caco-2 permeability and in vitro liver enzyme metabolic stability rates. J. Med. Chem. 45, 304-311 (2002)
    • (2002) J. Med. Chem. , vol.45 , pp. 304-311
    • Mandagere, A.K.1    Thompson, T.N.2    Hwang, K.K.3
  • 52
    • 0036349375 scopus 로고    scopus 로고
    • Considerations in the use of cerebrospinal fluid pharmacokinetics to predict brain target concentrations in the clinical setting
    • De Lange, E. C. M. & Danhof, M. Considerations in the use of cerebrospinal fluid pharmacokinetics to predict brain target concentrations in the clinical setting. Clin. Pharmacokinet. 41, 691-703 (2002).
    • (2002) Clin. Pharmacokinet. , vol.41 , pp. 691-703
    • De Lange, E.C.M.1    Danhof, M.2
  • 53
    • 0032410164 scopus 로고    scopus 로고
    • Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors
    • Van de Waterbeemd, H., Camenisch, G., Folkers, G., Chretien, J. R. & Raevsky O. A. Estimation of blood-brain barrier crossing of drugs using molecular size and shape, and H-bonding descriptors. J. Drug Target. 6, 151-165 (1998).
    • (1998) J. Drug Target. , vol.6 , pp. 151-165
    • Van de Waterbeemd, H.1    Camenisch, G.2    Folkers, G.3    Chretien, J.R.4    Raevsky, O.A.5
  • 54
    • 0032811868 scopus 로고    scopus 로고
    • Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration
    • Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J. Pharm. Sci. 88, 815-821 (1999).
    • (1999) J. Pharm. Sci. , vol.88 , pp. 815-821
    • Clark, D.E.1
  • 55
    • 0034713376 scopus 로고    scopus 로고
    • A simple model for the prediction of blood-brain partitioning
    • Feher, M., Sourial, E. & Schmidt, J. M. A simple model for the prediction of blood-brain partitioning. Int. J. Pharmaceut. 201, 239-247 (2000).
    • (2000) Int. J. Pharmaceut. , vol.201 , pp. 239-247
    • Feher, M.1    Sourial, E.2    Schmidt, J.M.3
  • 56
    • 0034213636 scopus 로고    scopus 로고
    • Predicting blood-brain barrier permeation from three-dimensional molecular structure
    • Crivori, P., Cruciani, G., Carrupt, P. A. & Testa, B. Predicting blood-brain barrier permeation from three-dimensional molecular structure. J. Med. Chem. 43, 2204-2216 (2000).
    • (2000) J. Med. Chem. , vol.43 , pp. 2204-2216
    • Crivori, P.1    Cruciani, G.2    Carrupt, P.A.3    Testa, B.4
  • 57
    • 0037130275 scopus 로고    scopus 로고
    • A simple model to predict blood-brain barrier permeation from 3D molecular fields
    • 1587
    • Ooms, F., Weber, P., Carrupt, P. A. & Testa, B. A simple model to predict blood-brain barrier permeation from 3D molecular fields. Biochim. Biophys. Acta 1587, 118-125 (2002).
    • (2002) Biochim. Biophys. Acta , pp. 118-125
    • Ooms, F.1    Weber, P.2    Carrupt, P.A.3    Testa, B.4
  • 58
    • 0034751672 scopus 로고    scopus 로고
    • Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water
    • Kaznessis, Y. N., Snow, M. E. & Blankley, C. J. Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water J. Comput. Aid. Mol. Des. 15, 697-708 (2001).
    • (2001) J. Comput. Aid. Mol. Des. , vol.15 , pp. 697-708
    • Kaznessis, Y.N.1    Snow, M.E.2    Blankley, C.J.3
  • 59
    • 0036557847 scopus 로고    scopus 로고
    • Modeling blood-brain barrier partitioning using the electrotopological state
    • Rose, K., Hall, L. H. & Kier, L. B. Modeling blood-brain barrier partitioning using the electrotopological state. J. Chem. Inf. Comput. Sci. 42, 651-666 (2002).
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 651-666
    • Rose, K.1    Hall, L.H.2    Kier, L.B.3
  • 61
    • 0034821939 scopus 로고    scopus 로고
    • The role of transport proteins in drug absorption, distribution and excretion
    • Ayrton, A. & Morgan, P. The role of transport proteins in drug absorption, distribution and excretion. Xenobiotica 31, 469-497 (2001).
    • (2001) Xenobiotica , vol.31 , pp. 469-497
    • Ayrton, A.1    Morgan, P.2
  • 62
  • 63
    • 0035047222 scopus 로고    scopus 로고
    • Structure-activity relationships of multidrug resistance reversers
    • Wiese, M. & Pajeva, I. K. Structure-activity relationships of multidrug resistance reversers. Curr. Med. Chem. 8, 685-713 (2001).
    • (2001) Curr. Med. Chem. , vol.8 , pp. 685-713
    • Wiese, M.1    Pajeva, I.K.2
  • 64
    • 0037171818 scopus 로고    scopus 로고
    • A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein
    • Penzotti, J. E., Lamb, M. L., Evensen, E. & Grootenhuis, P. D. J. A computational ensemble pharmacophore model for identifying substrates of P-glycoprotein. J. Med. Chem. 45, 1737-1740 (2002).
    • (2002) J. Med. Chem. , vol.45 , pp. 1737-1740
    • Penzotti, J.E.1    Lamb, M.L.2    Evensen, E.3    Grootenhuis, P.D.J.4
  • 65
    • 0032518454 scopus 로고    scopus 로고
    • A general pattern for substrate recognition by P-glycoprotein
    • Seelig, A. A general pattern for substrate recognition by P-glycoprotein. Eur. J. Biochem. 251, 252-261 (1998).
    • (1998) Eur. J. Biochem. , vol.251 , pp. 252-261
    • Seelig, A.1
  • 66
    • 0033739115 scopus 로고    scopus 로고
    • Structure-activity relationship of P-glycoprotein substrates and modifiers
    • Seelig, A. & Landwojtowicz, E. Structure-activity relationship of P-glycoprotein substrates and modifiers. Eur. J. Pharm. Sci. 12, 31-40 (2000).
    • (2000) Eur. J. Pharm. Sci. , vol.12 , pp. 31-40
    • Seelig, A.1    Landwojtowicz, E.2
  • 67
    • 0034055630 scopus 로고    scopus 로고
    • Substrate recognition by p-glycoprotein and the multidrug resistance-associated protein MRP1: A comparison
    • Seelig, A., Blatter, X. L. & Wohnsland, F. Substrate recognition by p-glycoprotein and the multidrug resistance-associated protein MRP1: a comparison. Int. J. Clin. Pharmacol. Ther. 38, 111-121 (2000).
    • (2000) Int. J. Clin. Pharmacol. Ther. , vol.38 , pp. 111-121
    • Seelig, A.1    Blatter, X.L.2    Wohnsland, F.3
  • 68
    • 0034077338 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics
    • Österberg, Th. & Norinder, U. Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics. Eur. J. Pharm. Sci. 10, 295-303 (2000).
    • (2000) Eur. J. Pharm. Sci. , vol.10 , pp. 295-303
    • Österberg, Th.1    Norinder, U.2
  • 69
    • 0034868283 scopus 로고    scopus 로고
    • Human P-glycoprotein pseudoreceptor modeling: 3D-QSAR study on thioxanthene type multidrug resistance modulators
    • Pajeva, I. K. & Wiese, M. Human P-glycoprotein pseudoreceptor modeling: 3D-QSAR study on thioxanthene type multidrug resistance modulators. Quant. Struct. Act. Relat. 20, 130-138 (2001).
    • (2001) Quant. Struct. Act. Relat. , vol.20 , pp. 130-138
    • Pajeva, I.K.1    Wiese, M.2
  • 70
    • 0037137614 scopus 로고    scopus 로고
    • Pharmacophore model of drugs involved in P-glycoprotein multidrug resistance: Explanation of structural variety (Hypothesis)
    • Pajeva, I. K. & Wiese, M. Pharmacophore model of drugs involved in P-glycoprotein multidrug resistance: Explanation of structural variety (Hypothesis). J. Med. Chem. 45, 5671-5686 (2002).
    • (2002) J. Med. Chem. , vol.45 , pp. 5671-5686
    • Pajeva, I.K.1    Wiese, M.2
  • 72
    • 0036889665 scopus 로고    scopus 로고
    • EndogenOUs drug transporters in in vitro and in vivo models for the prediction of drug disposition in man
    • Goh, L.-B., Spears, K. J., Yao, D., Ayrton, A., Morgan, P., Wolf, C. R. & Friedberg, T. EndogenOUs drug transporters in in vitro and in vivo models for the prediction of drug disposition in man. Biochem. Pharmacol. 64, 1569-1578 (2002).
    • (2002) Biochem. Pharmacol. , vol.64 , pp. 1569-1578
    • Goh, L.-B.1    Spears, K.J.2    Yao, D.3    Ayrton, A.4    Morgan, P.5    Wolf, C.R.6    Friedberg, T.7
  • 74
    • 0033995212 scopus 로고    scopus 로고
    • Epidermal permeability-penetrant structure relationships. 4. QSAR of permeant diffusion across human stratum corneum in terms of molecular weight, H-bonding and electronic charge
    • Pugh, W. J., Degim, I. T. & Hadgraft, J. Epidermal permeability-penetrant structure relationships. 4. QSAR of permeant diffusion across human stratum corneum in terms of molecular weight, H-bonding and electronic charge. Int. J. Pharm. 197, 203-211 (2000).
    • (2000) Int. J. Pharm. , vol.197 , pp. 203-211
    • Pugh, W.J.1    Degim, I.T.2    Hadgraft, J.3
  • 75
    • 0035901712 scopus 로고    scopus 로고
    • The effect of structural QSAR parameters on skin penetration
    • Ghafourian, T. & Fooladi, S. The effect of structural QSAR parameters on skin penetration. Int. J. Pharm. 217, 1-11 (2001).
    • (2001) Int. J. Pharm. , vol.217 , pp. 1-11
    • Ghafourian, T.1    Fooladi, S.2
  • 77
    • 0035818919 scopus 로고    scopus 로고
    • Chemoinformatic models to predict binding affinities to human serum albumin
    • Colmenarejo, G., Alvarez-Pedraglio, A. & Lavandera, J.-L. Chemoinformatic models to predict binding affinities to human serum albumin. J. Med. Chem. 44, 4370-4378 (2001).
    • (2001) J. Med. Chem. , vol.44 , pp. 4370-4378
    • Colmenarejo, G.1    Alvarez-Pedraglio, A.2    Lavandera, J.-L.3
  • 78
    • 0033814943 scopus 로고    scopus 로고
    • Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs
    • Saiakhov, R. D., Stefan, L. R. & Klopman, G. Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs. Perspec. Drug Disc. Des. 19, 133-155 (2000).
    • (2000) Perspec. Drug Disc. Des. , vol.19 , pp. 133-155
    • Saiakhov, R.D.1    Stefan, L.R.2    Klopman, G.3
  • 80
    • 0037142338 scopus 로고    scopus 로고
    • Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data
    • Lombardo, F., Obach, R. S., Shalaeva, M. Y. & Gao, F. Prediction of volume of distribution values in humans for neutral and basic drugs using physicochemical measurements and plasma protein binding data. J. Med. Chem. 45, 2867-2876 (2002).
    • (2002) J. Med. Chem. , vol.45 , pp. 2867-2876
    • Lombardo, F.1    Obach, R.S.2    Shalaeva, M.Y.3    Gao, F.4
  • 82
    • 0033576604 scopus 로고    scopus 로고
    • Combining in vitro and in vivo pharmacokinetic data for prediction of hepatic drug clearance in humans by artificial neural networks and multivariate statistical techniques
    • Schneider, G., Coassolo, P. & Lavé, T. Combining in vitro and in vivo pharmacokinetic data for prediction of hepatic drug clearance in humans by artificial neural networks and multivariate statistical techniques. J. Med. Chem. 42, 5072-5076 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 5072-5076
    • Schneider, G.1    Coassolo, P.2    Lavé, T.3
  • 83
    • 0034525030 scopus 로고    scopus 로고
    • Prediction of drug half-life values of antihistamines based on the CODES/neural network model
    • Quiñones, C., Caceres, J., Stud, M. & Martinez, A. Prediction of drug half-life values of antihistamines based on the CODES/neural network model. Quant. Struct.-Act. Relat. 19, 448-454 (2000).
    • (2000) Quant. Struct.-Act. Relat. , vol.19 , pp. 448-454
    • Quiñones, C.1    Caceres, J.2    Stud, M.3    Martinez, A.4
  • 84
    • 0033966128 scopus 로고    scopus 로고
    • A priori prediction of tissue: Plasma partition coefficients of drugs to facilitate the use of physiologically-based pharmacokinetic models in drug discovery
    • Poulin, P. & Theil, F. P. A priori prediction of tissue: plasma partition coefficients of drugs to facilitate the use of physiologically-based pharmacokinetic models in drug discovery. J. Pharm. Sci. 89, 16-35 (2000).
    • (2000) J. Pharm. Sci. , vol.89 , pp. 16-35
    • Poulin, P.1    Theil, F.P.2
  • 85
    • 0035044107 scopus 로고    scopus 로고
    • Prediction of adipose tissue: Plasma partition coefficients for structurally unrelated drugs
    • Poulin, P., Schoenlein, K. & Theil, F. P. Prediction of adipose tissue: plasma partition coefficients for structurally unrelated drugs. J. Pharm. Sci. 90, 436-447 (2001).
    • (2001) J. Pharm. Sci. , vol.90 , pp. 436-447
    • Poulin, P.1    Schoenlein, K.2    Theil, F.P.3
  • 86
    • 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., Gillespie, J. S., Ring, B. J., Wikel, J. H. & Wrighton, S. A. Three- and four-dimensional quantitative structure-activity relationship (3D/4D-QSAR) analyses of CYP2C9 inhibitors. Drug Metab. Dispos. 28, 994-1002 (2000).
    • (2000) Drug Metab. Dispos. , vol.28 , pp. 994-1002
    • Ekins, S.1    Bravi, G.2    Binkley, S.3    Gillespie, J.S.4    Ring, B.J.5    Wikel, J.H.6    Wrighton, S.A.7
  • 87
    • 0033529017 scopus 로고    scopus 로고
    • Novel approach to predicting P450-mediated drug metabolism: Development of a combined protein and pharmacophore model for CYP2D6
    • De Groot, M., Ackland, M. J., Horne, V. A., Alex, A. & Jones, B. C. Novel approach to predicting P450-mediated drug metabolism: Development of a combined protein and pharmacophore model for CYP2D6. J. Med. Chem. 42, 1515-1524 (1999).
    • (1999) J. Med. Chem. , vol.42 , pp. 1515-1524
    • De Groot, M.1    Ackland, M.J.2    Horne, V.A.3    Alex, A.4    Jones, B.C.5
  • 88
    • 0034962557 scopus 로고    scopus 로고
    • Pharmacophore and three-dimensional quantitative structure-activity relationship methods for modelling cytochrome P450 active sites
    • Ekins, S., De Groot, M. & Jones, J. P. Pharmacophore and three-dimensional quantitative structure-activity relationship methods for modelling cytochrome P450 active sites. Drug Metab. Dispos. 29, 936-944 (2001).
    • (2001) Drug Metab. Dispos. , vol.29 , pp. 936-944
    • Ekins, S.1    De Groot, M.2    Jones, J.P.3
  • 90
    • 0034779948 scopus 로고    scopus 로고
    • An assessment of the reaction energetics for cytochrome P450-mediated reactions
    • Higgins, L., Korzekwa, K. R., Rao, S., Shou, M. & Jones, J. P. An assessment of the reaction energetics for cytochrome P450-mediated reactions. Arch Biochem Biophys 385, 220-230 (2001).
    • (2001) Arch. Biochem. Biophys. , vol.385 , pp. 220-230
    • Higgins, L.1    Korzekwa, K.R.2    Rao, S.3    Shou, M.4    Jones, J.P.5
  • 91
    • 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 Delivery Rev. 54, 407-415 (2002).
    • (2002) Adv. Drug Delivery Rev. , vol.54 , pp. 407-415
    • Langowski, J.1    Long, A.2
  • 92
    • 0003837828 scopus 로고    scopus 로고
    • Drug Metabolism Databases and High-Throughput Testing During Drug Design and Development
    • (Ed): (IUPAC, Blackwell Science, Malden, Massachussetts)
    • Ehrhardt, P. W. (Ed): Drug Metabolism Databases and High-Throughput Testing During Drug Design and Development (IUPAC, Blackwell Science, Malden, Massachussetts, 1999).
    • (1999)
    • Ehrhardt, P.W.1
  • 93
    • 0036491315 scopus 로고    scopus 로고
    • AI and SAR approaches for predicting chemical carcinogenicity: Survey and status report
    • Richard, A. M. & Benigni R. AI and SAR approaches for predicting chemical carcinogenicity: survey and status report. SAR and QSAR Environ. Res. 13, 1-19 (2002).
    • (2002) SAR and QSAR Environ. Res. , vol.13 , pp. 1-19
    • Richard, A.M.1    Benigni, R.2
  • 94
    • 0037204541 scopus 로고    scopus 로고
    • Computer systems for the prediction of toxicity: An update
    • Greene, N., Computer systems for the prediction of toxicity: an update. Adv. Drug Deliv. Rev. 54, 417-431 (2002).
    • (2002) Adv. Drug Deliv. Rev. , vol.54 , pp. 417-431
    • Greene, N.1
  • 95
    • 0035147663 scopus 로고    scopus 로고
    • Computational methods to predict drug safety liabilities
    • Durham, S. K. & Pearl, G. M. Computational methods to predict drug safety liabilities. Drug Disc. Dev. 4, 110-115 (2001).
    • (2001) Drug Disc. Dev. , vol.4 , pp. 110-115
    • Durham, S.K.1    Pearl, G.M.2
  • 96
    • 0036904104 scopus 로고    scopus 로고
    • A virtual screening method for prediction of the hERG potassium channel liability of compound libraries
    • Roche, O., Trube, G., Zuegge, J., Pflimlin, P., Alanine, A. & Schneider, G. A virtual screening method for prediction of the hERG potassium channel liability of compound libraries. ChemBioChem 3, 455-459 (2002).
    • (2002) ChemBioChem , vol.3 , pp. 455-459
    • Roche, O.1    Trube, G.2    Zuegge, J.3    Pflimlin, P.4    Alanine, A.5    Schneider, G.6
  • 98
    • 0242325372 scopus 로고    scopus 로고
    • Prediction of in vitro phospholipidosis of drugs by means of their amphiphilic properties
    • (eds. Höltje, H.-D. & Sippl, W.) (Prous Science, Barcelona)
    • Fischer, H., Kansy M., Potthast, M. & Csato, M. Prediction of in vitro phospholipidosis of drugs by means of their amphiphilic properties. In: Rational Approaches to Drug Design (eds. Höltje, H.-D. & Sippl, W.) 286-289 (Prous Science, Barcelona, 2001).
    • (2001) Rational Approaches to Drug Design , pp. 286-289
    • Fischer, H.1    Kansy, M.2    Potthast, M.3    Csato, M.4
  • 101
    • 0242293832 scopus 로고    scopus 로고
    • Computational methods to predict ADME/tox properties for drug discovery
    • Decision Resources Inc. November 28
    • Farr-Jones, S., Computational methods to predict ADME/tox properties for drug discovery, Decision Resources Inc. November 28 (2001).
    • (2001)
    • Farr-Jones, S.1
  • 102
    • 0036589825 scopus 로고    scopus 로고
    • Progress in computational methods for the prediction of ADMET properties
    • Clark, D. E. & Grootenhuis, P. D. J. Progress in computational methods for the prediction of ADMET properties. Curr. Opin. Drug Disc. Dev. 5, 382-390 (2002).
    • (2002) Curr. Opin. Drug Disc. Dev. , vol.5 , pp. 382-390
    • Clark, D.E.1    Grootenhuis, P.D.J.2
  • 103
    • 0036848427 scopus 로고    scopus 로고
    • Hello Drug Discovery, I am from Insilico, take me to your president
    • Smith, D. A. Hello Drug Discovery, I am from Insilico, take me to your president. Drug Disc. Today 7, 1080-1081 (2002).
    • (2002) Drug Disc. Today , vol.7 , pp. 1080-1081
    • Smith, D.A.1
  • 104
    • 0036678994 scopus 로고    scopus 로고
    • 20/20 Vision: A brave new world of drug development
    • (August)
    • Anderson, R. J. 20/20 Vision: A brave new world of drug development. Curr. Drug Disc. 25-29 (August 2002).
    • (2002) Curr. Drug Disc. , pp. 25-29
    • Anderson, R.J.1
  • 105
    • 0024571757 scopus 로고
    • The absolute oral bioavailability of selected drugs
    • Sietsema, W. K. The absolute oral bioavailability of selected drugs. Int. J. Clin. Pharmacol. Ther. Toxicol. 27, 179-211 (1989).
    • (1989) Int. J. Clin. Pharmacol. Ther. Toxicol. , vol.27 , pp. 179-211
    • Sietsema, W.K.1
  • 108
    • 0036583919 scopus 로고    scopus 로고
    • Can the Internet help to meet the challenges in ADME and e-ADME?
    • Van de Waterbeemd, H. & De Groot, M., Can the Internet help to meet the challenges in ADME and e-ADME? SAR QSAR Environ. Res. 13, 391-401 (2002).
    • (2002) SAR QSAR Environ. Res. , vol.13 , pp. 391-401
    • Van de Waterbeemd, H.1    De Groot, M.2


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