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Volumn 41, Issue 11, 2002, Pages 877-899

Theoretical predictions of drug absorption in drug discovery and development

Author keywords

[No Author keywords available]

Indexed keywords

ACICLOVIR; ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; GANCICLOVIR; LEVODOPA; VALGANCICLOVIR; ZIDOVUDINE;

EID: 0036380244     PISSN: 03125963     EISSN: None     Source Type: Journal    
DOI: 10.2165/00003088-200241110-00005     Document Type: Review
Times cited : (71)

References (185)
  • 1
    • 0023947965 scopus 로고
    • Pharmaceutical innovation by the seven UK-owned pharmaceutical companies (1964-1985)
    • Prentis RA, Lis Y, Walker SR. Pharmaceutical innovation by the seven UK-owned pharmaceutical companies (1964-1985). Br J Clin Pharmacol 1988; 25: 387-96
    • (1988) Br J Clin Pharmacol , vol.25 , pp. 387-396
    • Prentis, R.A.1    Lis, Y.2    Walker, S.R.3
  • 2
    • 0030886937 scopus 로고    scopus 로고
    • Managing the drug discovery/development interface
    • Kennedy T. Managing the drug discovery/development interface. Drug Discov Today 1997; 2: 436-44
    • (1997) Drug Discov Today , vol.2 , pp. 436-444
    • Kennedy, T.1
  • 3
    • 0034002261 scopus 로고    scopus 로고
    • Role of the development scientist in compound lead selection and optimization
    • Venkatesh S, Lipper RA. Role of the development scientist in compound lead selection and optimization. J Pharm Sci 2000; 89: 145-54
    • (2000) J Pharm Sci , vol.89 , pp. 145-154
    • Venkatesh, S.1    Lipper, R.A.2
  • 4
    • 0001809038 scopus 로고    scopus 로고
    • Pharma 2005
    • Arlington S. Pharma 2005. Pharm Exec 2000; 20: 74-84
    • (2000) Pharm Exec , vol.20 , pp. 74-84
    • Arlington, S.1
  • 5
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW, et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 1997; 23: 3-25
    • (1997) Adv Drug Deliv Rev , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3
  • 6
    • 0029865447 scopus 로고    scopus 로고
    • Prodrugs revisited: The "ad hoc" approach as a complement to ligand design
    • Testa B, Caldwell J. Prodrugs revisited: the "ad hoc" approach as a complement to ligand design. Med Res Rev 1996; 16: 233-41
    • (1996) Med Res Rev , vol.16 , pp. 233-241
    • Testa, B.1    Caldwell, J.2
  • 8
    • 0034981177 scopus 로고    scopus 로고
    • The rate and extent of oral bioavailability versus the rate and extent of oral absorption: Clarification and recommendation of terminology
    • Chiou WL. The rate and extent of oral bioavailability versus the rate and extent of oral absorption: clarification and recommendation of terminology. J Pharmacokinet Pharmacodyn 2001; 28: 3-6
    • (2001) J Pharmacokinet Pharmacodyn , vol.28 , pp. 3-6
    • Chiou, W.L.1
  • 9
    • 0028948839 scopus 로고
    • A theoretical basis for a biopharmaceutic drug classification: The correlation of in vitro drug product dissolution and in vivo bioavailability
    • Amidon GL, Lennernäs H, Shah VP, et al. A theoretical basis for a biopharmaceutic drug classification: the correlation of in vitro drug product dissolution and in vivo bioavailability. Pharm Res 1995; 12: 413-20
    • (1995) Pharm Res , vol.12 , pp. 413-420
    • Amidon, G.L.1    Lennernäs, H.2    Shah, V.P.3
  • 10
    • 0030444550 scopus 로고    scopus 로고
    • Guidance in the setting of drug particle size specifications to minimize variability in absorption
    • Johnson KC, Swindell AC. Guidance in the setting of drug particle size specifications to minimize variability in absorption. Pharm Res 1996; 13: 1795-8
    • (1996) Pharm Res , vol.13 , pp. 1795-1798
    • Johnson, K.C.1    Swindell, A.C.2
  • 11
    • 0033999569 scopus 로고    scopus 로고
    • Development of predictive pharmacokinetic simulation models for drug discovery
    • Norris DA, Leesman GD, Sinko PJ, et al. Development of predictive pharmacokinetic simulation models for drug discovery. J Control Release 2000; 65: 55-62
    • (2000) J Control Release , vol.65 , pp. 55-62
    • Norris, D.A.1    Leesman, G.D.2    Sinko, P.J.3
  • 12
    • 85036967060 scopus 로고    scopus 로고
    • SimulationsPlus Inc. GastroPlus™. Available from URL: http://www.simulationsplus.com/ [Accessed 2002 Jul 19]
  • 13
    • 85036997208 scopus 로고    scopus 로고
    • LION Bioscience. iDEA™. Available from URL: http://www.lionbioscience.com [Accessed 2002 Jul 19]
  • 14
    • 0031741846 scopus 로고    scopus 로고
    • Physical chemical properties of oral drug candidates in the discovery and exploratory development settings
    • Curatolo W. Physical chemical properties of oral drug candidates in the discovery and exploratory development settings. Pharm Sci Technol Today 1998; 1: 387-93
    • (1998) Pharm Sci Technol Today , vol.1 , pp. 387-393
    • Curatolo, W.1
  • 15
    • 2542644085 scopus 로고    scopus 로고
    • Pharmacokinetics in early drug research: The report and recommendations of ECVAM Workshop 22
    • Leahy DE, Duncan R, Ahr HJ, et al. Pharmacokinetics in early drug research: the report and recommendations of ECVAM Workshop 22. ATLA-Altern Lab Anim 1997; 25: 17-31
    • (1997) ATLA-Altern Lab Anim , vol.25 , pp. 17-31
    • Leahy, D.E.1    Duncan, R.2    Ahr, H.J.3
  • 16
    • 0000819953 scopus 로고    scopus 로고
    • Enhancing the hit-to-lead properties of lead optimization libraries
    • Pickett SD, McLay IM, Clark DE. Enhancing the hit-to-lead properties of lead optimization libraries. J Chem Inf Comput Sci 2000; 40: 263-72
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 263-272
    • Pickett, S.D.1    McLay, I.M.2    Clark, D.E.3
  • 17
    • 0034213343 scopus 로고    scopus 로고
    • SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: Correlation with fraction absorbed in humans
    • Danelian E, Karlen A, Karlsson R, et al. SPR biosensor studies of the direct interaction between 27 drugs and a liposome surface: correlation with fraction absorbed in humans. J Med Chem 2000; 43: 2083-6
    • (2000) J Med Chem , vol.43 , pp. 2083-2086
    • Danelian, E.1    Karlen, A.2    Karlsson, R.3
  • 18
    • 0032568397 scopus 로고    scopus 로고
    • Physicochemical high throughput screening: Parallel artificial membrane permeation assay in the description of passive absorption processes
    • Kansy M, Senner F, Gubernator K. Physicochemical high throughput screening: parallel artificial membrane permeation assay in the description of passive absorption processes. J Med Chem 1998; 41: 1007-10
    • (1998) J Med Chem , vol.41 , pp. 1007-1010
    • Kansy, M.1    Senner, F.2    Gubernator, K.3
  • 19
    • 0032916827 scopus 로고    scopus 로고
    • Interactions of a nonpeptidic drug, valacyclovir, with the human intestinal peptide transporter (hPEPT1) expressed in a mammalian cell line
    • Guo A, Hu P, Balimane PV, et al. Interactions of a nonpeptidic drug, valacyclovir, with the human intestinal peptide transporter (hPEPT1) expressed in a mammalian cell line. J Pharmacol Exp Ther 1999; 289: 448-54
    • (1999) J Pharmacol Exp Ther , vol.289 , pp. 448-454
    • Guo, A.1    Hu, P.2    Balimane, P.V.3
  • 20
    • 0034932521 scopus 로고    scopus 로고
    • Evaluation of a single-pass intestinal-perfusion method in rat for the prediction of absorption in man
    • Salphati L, Childers K, Pan L, et al. Evaluation of a single-pass intestinal-perfusion method in rat for the prediction of absorption in man. J Pharm Pharmacol 2001; 53: 1007-13
    • (2001) J Pharm Pharmacol , vol.53 , pp. 1007-1013
    • Salphati, L.1    Childers, K.2    Pan, L.3
  • 21
    • 0025804183 scopus 로고
    • Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells
    • Artursson P, Karlsson J. Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells. Biochem Biophys Res Commun 1991; 175: 880-5
    • (1991) Biochem Biophys Res Commun , vol.175 , pp. 880-885
    • Artursson, P.1    Karlsson, J.2
  • 22
    • 0028840557 scopus 로고
    • Experimental estimation of the effective unstirred water layer thickness in the human jejunum, and its importance in oral-drug absorption
    • Fagerholm U, Lennernäs H. Experimental estimation of the effective unstirred water layer thickness in the human jejunum, and its importance in oral-drug absorption. Eur J Pharm Sci 1995; 3: 247-53
    • (1995) Eur J Pharm Sci , vol.3 , pp. 247-253
    • Fagerholm, U.1    Lennernäs, H.2
  • 23
    • 0343800636 scopus 로고
    • On bimolecular layers of lipoids on the chromocytes of the blood
    • Gorter E, Grendel F. On bimolecular layers of lipoids on the chromocytes of the blood. J Exp Med 1925; 41: 439-43
    • (1925) J Exp Med , vol.41 , pp. 439-443
    • Gorter, E.1    Grendel, F.2
  • 24
    • 0015514472 scopus 로고
    • The fluid mosaic model of the structure of cell membranes
    • Singer SJ, Nicolson GL. The fluid mosaic model of the structure of cell membranes. Science 1972; 175: 720-31
    • (1972) Science , vol.175 , pp. 720-731
    • Singer, S.J.1    Nicolson, G.L.2
  • 25
    • 0032817738 scopus 로고    scopus 로고
    • Lateral organisation of membrane lipids: The superlattice view
    • Somerharju P, Virtanen JA, Cheng KH. Lateral organisation of membrane lipids: the superlattice view. Biochim Biophys Acta 1999; 1440: 32-48
    • (1999) Biochim Biophys Acta , vol.1440 , pp. 32-48
    • Somerharju, P.1    Virtanen, J.A.2    Cheng, K.H.3
  • 26
    • 0000804142 scopus 로고
    • The plasma membrane
    • Alberts B, Bray D, Lewis J, et al., editors. New York: Garland Publishing Inc.
    • Alberts B, Bray D, Lewis J, et al. The plasma membrane. In: Alberts B, Bray D, Lewis J, et al., editors. Molecular biology of the cell. New York: Garland Publishing Inc., 1989: 275-340
    • (1989) Molecular biology of the cell , pp. 275-340
    • Alberts, B.1    Bray, D.2    Lewis, J.3
  • 27
    • 0028272183 scopus 로고
    • The relationship between permeant size and permeability in lipid bilayer membranes
    • Xiang T-X, Anderson BD. The relationship between permeant size and permeability in lipid bilayer membranes. J Membr Biol 1994; 140: 111-22
    • (1994) J Membr Biol , vol.140 , pp. 111-122
    • Xiang, T.-X.1    Anderson, B.D.2
  • 29
    • 0034002854 scopus 로고    scopus 로고
    • Virtual screening of intestinal drug permeability
    • Stenberg P, Luthman K, Artursson P. Virtual screening of intestinal drug permeability. J Contr Release 2000; 65: 231-43
    • (2000) J Contr Release , vol.65 , pp. 231-243
    • Stenberg, P.1    Luthman, K.2    Artursson, P.3
  • 30
    • 84971100796 scopus 로고
    • The permeability of Nitella cells to non-electrolytes
    • Collander R. The permeability of Nitella cells to non-electrolytes. Physiol Plant 1954; 7: 420-45
    • (1954) Physiol Plant , vol.7 , pp. 420-445
    • Collander, R.1
  • 31
    • 0001152155 scopus 로고
    • The gastric secretion of drugs: A pH-partition hypothesis
    • Shore PA, Brodie BB, Hogben CA. The gastric secretion of drugs: a pH-partition hypothesis. J Pharmacol Exp Ther 1957; 119: 361-9
    • (1957) J Pharmacol Exp Ther , vol.119 , pp. 361-369
    • Shore, P.A.1    Brodie, B.B.2    Hogben, C.A.3
  • 32
    • 0032696606 scopus 로고    scopus 로고
    • Effect of molecular charge on intestinal epithelial drug transport
    • Palm K, Ros J, Gråsjö J, et al. Effect of molecular charge on intestinal epithelial drug transport. J Pharmacol Exp Ther 1999; 291: 435-43
    • (1999) J Pharmacol Exp Ther , vol.291 , pp. 435-443
    • Palm, K.1    Ros, J.2    Gråsjö, J.3
  • 33
    • 33751158845 scopus 로고
    • Simulation of water transport through a lipid membrane
    • Marrink SJ, Berendsen HJC. Simulation of water transport through a lipid membrane. J Phys Chem 1994; 98: 4155-68
    • (1994) J Phys Chem , vol.98 , pp. 4155-4168
    • Marrink, S.J.1    Berendsen, H.J.C.2
  • 34
    • 0029896615 scopus 로고    scopus 로고
    • Drug-membrane interactions studied by molecular dynamics simulation: Size dependence of diffusion
    • Bassolino D, Alper H, Stouch TR. Drug-membrane interactions studied by molecular dynamics simulation: size dependence of diffusion. Drug Des Discov 1996; 13: 135-41
    • (1996) Drug Des Discov , vol.13 , pp. 135-141
    • Bassolino, D.1    Alper, H.2    Stouch, T.R.3
  • 35
    • 0024558250 scopus 로고
    • The nature of the hydrophobic binding of small peptides at the bilayer interfaces: Implications for the insertion of transbilayer helices
    • Jacobs RE, White SE. The nature of the hydrophobic binding of small peptides at the bilayer interfaces: implications for the insertion of transbilayer helices. Biochemistry 1989; 28: 3421-37
    • (1989) Biochemistry , vol.28 , pp. 3421-3437
    • Jacobs, R.E.1    White, S.E.2
  • 36
    • 0026535563 scopus 로고
    • The relationship between peptide structure and transport across epithelial cell monolayers
    • Burton PS, Conradi RA, Hilgers AR, et al. The relationship between peptide structure and transport across epithelial cell monolayers. J Control Release 1992; 19: 87-98
    • (1992) J Control Release , vol.19 , pp. 87-98
    • Burton, P.S.1    Conradi, R.A.2    Hilgers, A.R.3
  • 37
    • 0033014577 scopus 로고    scopus 로고
    • Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties
    • published erratum appears in Pharm Res 1999; 16: 1324
    • Stenberg P, Luthman K, Artursson P. Prediction of membrane permeability to peptides from calculated dynamic molecular surface properties [published erratum appears in Pharm Res 1999; 16: 1324]. Pharm Res 1999; 16: 205-12
    • (1999) Pharm Res , vol.16 , pp. 205-212
    • Stenberg, P.1    Luthman, K.2    Artursson, P.3
  • 38
    • 0031438285 scopus 로고    scopus 로고
    • A computer perspective of membranes: Molecular dynamics studies of lipid bilayer systems
    • Tieleman DP, Marrink SJ, Berendsen HJC. A computer perspective of membranes: molecular dynamics studies of lipid bilayer systems. Biochim Biophys Acta 1997; 1331: 235-70
    • (1997) Biochim Biophys Acta , vol.1331 , pp. 235-270
    • Tieleman, D.P.1    Marrink, S.J.2    Berendsen, H.J.C.3
  • 39
    • 0032489597 scopus 로고    scopus 로고
    • Comparison of the interaction of doxorubicin, daunorubicin, idarubicin and idarubicinol with large unilamellar vesicles: Circular dichroism study
    • Gallois L, Fiallo M, Garnier-Suillerot A. Comparison of the interaction of doxorubicin, daunorubicin, idarubicin and idarubicinol with large unilamellar vesicles: circular dichroism study. Biochim Biophys Acta 1998; 1370: 31-40
    • (1998) Biochim Biophys Acta , vol.1370 , pp. 31-40
    • Gallois, L.1    Fiallo, M.2    Garnier-Suillerot, A.3
  • 40
    • 0033199346 scopus 로고    scopus 로고
    • Absorption prediction from physicochemical parameters
    • Krämer SD. Absorption prediction from physicochemical parameters. Pharm Sci Technol Today 1999; 2: 373-80
    • (1999) Pharm Sci Technol Today , vol.2 , pp. 373-380
    • Krämer, S.D.1
  • 41
    • 0033981358 scopus 로고    scopus 로고
    • Computational methods for the prediction of 'drug-likeness'
    • Clark DE, Pickett SD. Computational methods for the prediction of 'drug-likeness'. Drug Discov Today 2000; 5: 49-58
    • (2000) Drug Discov Today , vol.5 , pp. 49-58
    • Clark, D.E.1    Pickett, S.D.2
  • 42
    • 0032588513 scopus 로고    scopus 로고
    • Saturable transport of H2-antagonists ranitidine and famotidine across Caco-2 cell monolayers
    • Lee K, Thakker DR. Saturable transport of H2-antagonists ranitidine and famotidine across Caco-2 cell monolayers. J Pharm Sci 1999; 88: 680-7
    • (1999) J Pharm Sci , vol.88 , pp. 680-687
    • Lee, K.1    Thakker, D.R.2
  • 43
    • 0031890094 scopus 로고    scopus 로고
    • Modulation of the tight junctions of the Caco-2 cell monolayers by H2-antagonists
    • Gan LS, Yanni S, Thakker DR. Modulation of the tight junctions of the Caco-2 cell monolayers by H2-antagonists. Pharm Res 1998; 15: 53-7
    • (1998) Pharm Res , vol.15 , pp. 53-57
    • Gan, L.S.1    Yanni, S.2    Thakker, D.R.3
  • 45
    • 0023521841 scopus 로고
    • Contribution of solvent drag through intercellular junctions to absorption of nutrients by the small intestine of the rat
    • Pappenheimer JR, Reiss KZ. Contribution of solvent drag through intercellular junctions to absorption of nutrients by the small intestine of the rat. J Membr Biol 1987; 100: 123-36
    • (1987) J Membr Biol , vol.100 , pp. 123-136
    • Pappenheimer, J.R.1    Reiss, K.Z.2
  • 46
    • 0025954040 scopus 로고
    • Paracellular intestinal transport: Modulation of absorption
    • Nellans HN. Paracellular intestinal transport: modulation of absorption. Adv Drug Deliv Rev 1991; 7: 339-64
    • (1991) Adv Drug Deliv Rev , vol.7 , pp. 339-364
    • Nellans, H.N.1
  • 47
    • 0017459472 scopus 로고
    • Twenty-first Bowditch lecture. The epithelial junction: Bridge, gate, and fence
    • Diamond JM. Twenty-first Bowditch lecture. The epithelial junction: bridge, gate, and fence. Physiologist 1977; 20: 10-8
    • (1977) Physiologist , vol.20 , pp. 10-18
    • Diamond, J.M.1
  • 48
    • 0024577594 scopus 로고
    • Loosening tight junctions: Lessons from the intestine
    • Madara JL. Loosening tight junctions: lessons from the intestine. J Clin Invest 1989; 83: 1089-94
    • (1989) J Clin Invest , vol.83 , pp. 1089-1094
    • Madara, J.L.1
  • 49
    • 0027312774 scopus 로고
    • Selective paracellular permeability in two models of intestinal absorption: Cultured monolayers of human intestinal epithelial cells and rat intestinal segments
    • Artursson P, Ungell A-L, Löfroth J-E. Selective paracellular permeability in two models of intestinal absorption: cultured monolayers of human intestinal epithelial cells and rat intestinal segments. Pharm Res 1993; 10: 1123-9
    • (1993) Pharm Res , vol.10 , pp. 1123-1129
    • Artursson, P.1    Ungell, A.-L.2    Löfroth, J.-E.3
  • 50
    • 0031946994 scopus 로고    scopus 로고
    • Membrane transport of drugs in different regions of the intestinal tract of the rat
    • Ungell A-L, Nylander S, Bergstrand S, et al. Membrane transport of drugs in different regions of the intestinal tract of the rat. J Pharm Sci 1998; 87: 360-6
    • (1998) J Pharm Sci , vol.87 , pp. 360-366
    • Ungell, A.-L.1    Nylander, S.2    Bergstrand, S.3
  • 51
    • 0029557644 scopus 로고
    • Does fluid flow across the intestinal mucosa affect quantitative oral drug absorption? Is there time for reevaluation?
    • Lennernäs H. Does fluid flow across the intestinal mucosa affect quantitative oral drug absorption? Is there time for reevaluation? Pharm Res 1995; 12: 1573-82
    • (1995) Pharm Res , vol.12 , pp. 1573-1582
    • Lennernäs, H.1
  • 52
    • 0032872193 scopus 로고    scopus 로고
    • Paracellular drug transport across intestinal epithelia: Influence of charge and induced water flux
    • Karlsson J, Ungell A-L, Gråsjö J, et al. Paracellular drug transport across intestinal epithelia: influence of charge and induced water flux. Eur J Pharm Sci 1999; 9: 47-56
    • (1999) Eur J Pharm Sci , vol.9 , pp. 47-56
    • Karlsson, J.1    Ungell, A.-L.2    Gråsjö, J.3
  • 53
    • 0031948422 scopus 로고    scopus 로고
    • Regulation of the PepT1 peptide transporter in the rat small intestine in response to 5-fluorouracil-induced injury
    • Tanaka H, Miyamoto KI, Morita K, et al. Regulation of the PepT1 peptide transporter in the rat small intestine in response to 5-fluorouracil-induced injury. Gastroenterology 1998; 114: 714-23
    • (1998) Gastroenterology , vol.114 , pp. 714-723
    • Tanaka, H.1    Miyamoto, K.I.2    Morita, K.3
  • 54
    • 0033801280 scopus 로고    scopus 로고
    • Membrane transporters
    • Lee VH. Membrane transporters. Eur J Pharm Sci 2000; 11: S41-50
    • (2000) Eur J Pharm Sci , vol.11
    • Lee, V.H.1
  • 55
    • 0029782485 scopus 로고    scopus 로고
    • Carrier-mediated intestinal transport of drugs
    • Tsuji A, Tamai I. Carrier-mediated intestinal transport of drugs. Pharm Res 1996; 13: 963-77
    • (1996) Pharm Res , vol.13 , pp. 963-977
    • Tsuji, A.1    Tamai, I.2
  • 56
    • 0033136943 scopus 로고    scopus 로고
    • Nucleoside transporters: Molecular biology and implications for therapeutic development
    • Baldwin SA, Mackay JR, Cass CE, et al. Nucleoside transporters: molecular biology and implications for therapeutic development. Mol Med Today 1999; 5: 216-24
    • (1999) Mol Med Today , vol.5 , pp. 216-224
    • Baldwin, S.A.1    Mackay, J.R.2    Cass, C.E.3
  • 57
    • 0032853619 scopus 로고    scopus 로고
    • Intestinal peptide transport systems and oral drug availability
    • Yang CY, Dantzig AH, Pidgeon C. Intestinal peptide transport systems and oral drug availability. Pharm Res 1999; 16: 1331-43
    • (1999) Pharm Res , vol.16 , pp. 1331-1343
    • Yang, C.Y.1    Dantzig, A.H.2    Pidgeon, C.3
  • 58
    • 0034045632 scopus 로고    scopus 로고
    • Structure and function of eukaryotic peptide transporters
    • Meredith D, Boyd CAR. Structure and function of eukaryotic peptide transporters. Cell Mol Life Sci 2000; 57: 754-78
    • (2000) Cell Mol Life Sci , vol.57 , pp. 754-778
    • Meredith, D.1    Boyd, C.A.R.2
  • 59
    • 0028920129 scopus 로고
    • Human intestinal H+/peptide cotransporter: Cloning, functional expression, and chromosomal localization
    • Liang R, Fei YJ, Prasad PD, et al. Human intestinal H+/peptide cotransporter: cloning, functional expression, and chromosomal localization. J Biol Chem 1995; 270: 6456-63
    • (1995) J Biol Chem , vol.270 , pp. 6456-6463
    • Liang, R.1    Fei, Y.J.2    Prasad, P.D.3
  • 60
    • 0032573036 scopus 로고    scopus 로고
    • Membrane topology of the human dipeptide transporter, hPEPT1, determined by epitope insertions
    • Covitz KMY, Amidon GL, Sadee W. Membrane topology of the human dipeptide transporter, hPEPT1, determined by epitope insertions. Biochemistry 1998; 37: 15214-21
    • (1998) Biochemistry , vol.37 , pp. 15214-15221
    • Covitz, K.M.Y.1    Amidon, G.L.2    Sadee, W.3
  • 61
    • 18744431873 scopus 로고    scopus 로고
    • Structure, function, and molecular modeling approaches to the study of the intestinal dipeptide transporter PepT1
    • Bolger MB, Haworth IS, Yeung AK, et al. Structure, function, and molecular modeling approaches to the study of the intestinal dipeptide transporter PepT1. J Pharm Sci 1998; 87: 1286-91
    • (1998) J Pharm Sci , vol.87 , pp. 1286-1291
    • Bolger, M.B.1    Haworth, I.S.2    Yeung, A.K.3
  • 62
    • 0031037730 scopus 로고    scopus 로고
    • Identification of the histidyl residue obligatory for the catalytic activity of the human H+/peptide cotransporters PEPT1 and PEPT2
    • Fei YJ, Liu W, Prasad PD, et al. Identification of the histidyl residue obligatory for the catalytic activity of the human H+/peptide cotransporters PEPT1 and PEPT2. Biochemistry 1997; 36: 452-60
    • (1997) Biochemistry , vol.36 , pp. 452-460
    • Fei, Y.J.1    Liu, W.2    Prasad, P.D.3
  • 63
    • 0034674271 scopus 로고    scopus 로고
    • Functional roles of histidine and tyrosine residues in the H+- peptide transporter PepT1
    • Chen XZ, Steel A, Hediger MA. Functional roles of histidine and tyrosine residues in the H+- peptide transporter PepT1. Biochem Biophys Res Commun 2000; 272: 726-30
    • (2000) Biochem Biophys Res Commun , vol.272 , pp. 726-730
    • Chen, X.Z.1    Steel, A.2    Hediger, M.A.3
  • 64
    • 0034520579 scopus 로고    scopus 로고
    • Ab initio phasing of a 4189-atom protein structure at 1.2 angstrom resolution
    • Tame JRH. Ab initio phasing of a 4189-atom protein structure at 1.2 angstrom resolution. Acta Crystallogr D Biol Crystallogr 2000; 56: 1554-9
    • (2000) Acta Crystallogr D Biol Crystallogr , vol.56 , pp. 1554-1559
    • Tame, J.R.H.1
  • 65
    • 84962464696 scopus 로고    scopus 로고
    • Minimal molecular determinants of substrates for recognition by the intestinal peptide transporter
    • Döring F, Will J, Amasheh S, et al. Minimal molecular determinants of substrates for recognition by the intestinal peptide transporter. J Biol Chem 1998; 273: 23211-8
    • (1998) J Biol Chem , vol.273 , pp. 23211-23218
    • Döring, F.1    Will, J.2    Amasheh, S.3
  • 66
    • 0032145335 scopus 로고    scopus 로고
    • Transport of amino acid aryl amides by the intestinal H+/peptide cotransport system, PEPT1
    • Börner V, Fei VJ, Hartrodt B, et al. Transport of amino acid aryl amides by the intestinal H+/peptide cotransport system, PEPT1. Eur J Biochem 1998; 255: 698-702
    • (1998) Eur J Biochem , vol.255 , pp. 698-702
    • Börner, V.1    Fei, V.J.2    Hartrodt, B.3
  • 67
    • 0040699988 scopus 로고    scopus 로고
    • Intestinal transport of beta-lactam antibiotics: Analysis of the affinity at the H+/peptide symporter (PEPT1), the uptake into Caco-2 cell monolayers and the transepithelial flux
    • Bretschneider B, Brandsch M, Neubert R. Intestinal transport of beta-lactam antibiotics: analysis of the affinity at the H+/peptide symporter (PEPT1), the uptake into Caco-2 cell monolayers and the transepithelial flux. Pharm Res 1999; 16: 55-61
    • (1999) Pharm Res , vol.16 , pp. 55-61
    • Bretschneider, B.1    Brandsch, M.2    Neubert, R.3
  • 68
    • 0033051810 scopus 로고    scopus 로고
    • The role of an alpha-amino group on H+-dependent transepithelial transport of cephalosporins in Caco-2 cells
    • Raeissi SD, Li JB, Hidalgo IJ. The role of an alpha-amino group on H+-dependent transepithelial transport of cephalosporins in Caco-2 cells. J Pharm Pharmacol 1999; 51: 35-40
    • (1999) J Pharm Pharmacol , vol.51 , pp. 35-40
    • Raeissi, S.D.1    Li, J.B.2    Hidalgo, I.J.3
  • 69
    • 0026591754 scopus 로고
    • H+ coupled active-transport of bestatin via the dipeptide transport-system in rabbit intestinal brush-border membranes
    • Inui KI, Tomita Y, Katsura T, et al. H+ coupled active-transport of bestatin via the dipeptide transport-system in rabbit intestinal brush-border membranes. J Pharmacol Exp Ther 1992; 260: 482-6
    • (1992) J Pharmacol Exp Ther , vol.260 , pp. 482-486
    • Inui, K.I.1    Tomita, Y.2    Katsura, T.3
  • 70
    • 0033812228 scopus 로고    scopus 로고
    • Transport of valganciclovir, a ganciclovir prodrug, via peptide transporters PEPT1 and PEPT2
    • Sugawara M, Huang W, Fei YL, et al. Transport of valganciclovir, a ganciclovir prodrug, via peptide transporters PEPT1 and PEPT2. J Pharm Sci 2000; 89: 781-9
    • (2000) J Pharm Sci , vol.89 , pp. 781-789
    • Sugawara, M.1    Huang, W.2    Fei, Y.L.3
  • 71
    • 0031662109 scopus 로고    scopus 로고
    • 5′-Amino acid esters of antiviral nucleosides, acyclovir, and AZT are absorbed by the intestinal PEPT1 peptide transporter
    • Han HK, de Vrueh RLA, Rhie JK, et al. 5′-amino acid esters of antiviral nucleosides, acyclovir, and AZT are absorbed by the intestinal PEPT1 peptide transporter. Pharm Res 1998; 15: 1154-9
    • (1998) Pharm Res , vol.15 , pp. 1154-1159
    • Han, H.K.1    De Vrueh, R.L.A.2    Rhie, J.K.3
  • 72
    • 0032695909 scopus 로고    scopus 로고
    • Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2
    • Sawada K, Terada T, Saito H, et al. Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2. J Pharmacol Exp Ther 1999; 291: 705-9
    • (1999) J Pharmacol Exp Ther , vol.291 , pp. 705-709
    • Sawada, K.1    Terada, T.2    Saito, H.3
  • 73
    • 0032846316 scopus 로고    scopus 로고
    • Involvement of multiple transporters in the oral absorption of nucleoside analogues
    • Balimane PV, Sinko PJ. Involvement of multiple transporters in the oral absorption of nucleoside analogues. Adv Drug Deliv Rev 1999; 39: 183-209
    • (1999) Adv Drug Deliv Rev , vol.39 , pp. 183-209
    • Balimane, P.V.1    Sinko, P.J.2
  • 74
    • 0031773397 scopus 로고    scopus 로고
    • Improvement of L-dopa absorption by dipeptidyl derivation, utilizing peptide transporter PepT1
    • Tamai I, Nakanishi T, Nakahara H, et al. Improvement of L-dopa absorption by dipeptidyl derivation, utilizing peptide transporter PepT1. J Pharm Sci 1998; 87: 1542-6
    • (1998) J Pharm Sci , vol.87 , pp. 1542-1546
    • Tamai, I.1    Nakanishi, T.2    Nakahara, H.3
  • 75
    • 0033938343 scopus 로고    scopus 로고
    • Modified amino acids and peptides as substrates for the intestinal peptide transporter PepT1
    • Meredith D, Temple CS, Guha N, et al. Modified amino acids and peptides as substrates for the intestinal peptide transporter PepT1. Eur J Biochem 2000; 267: 3723-8
    • (2000) Eur J Biochem , vol.267 , pp. 3723-3728
    • Meredith, D.1    Temple, C.S.2    Guha, N.3
  • 76
    • 0034603011 scopus 로고    scopus 로고
    • How to make drugs orally active: A substrate template for peptide transporter PepT1
    • Bailey PD, Boyd CAR, Bronk JR, et al. How to make drugs orally active: a substrate template for peptide transporter PepT1. Angew Chem Int Ed 2000; 39: 506-8
    • (2000) Angew Chem Int Ed , vol.39 , pp. 506-508
    • Bailey, P.D.1    Boyd, C.A.R.2    Bronk, J.R.3
  • 77
    • 0343488673 scopus 로고    scopus 로고
    • Intestinal secretion of drugs: The role of P-glycoprotein and related drug efflux systems in limiting oral drug absorption
    • Hunter J, Hirst BH. Intestinal secretion of drugs: the role of P-glycoprotein and related drug efflux systems in limiting oral drug absorption. Adv Drug Deliv Rev 1997; 25: 129-57
    • (1997) Adv Drug Deliv Rev , vol.25 , pp. 129-157
    • Hunter, J.1    Hirst, B.H.2
  • 78
    • 0034674901 scopus 로고    scopus 로고
    • A family of drug transporters: The multidrug resistance-associated proteins
    • Borst P, Evers R, Kool M, et al. A family of drug transporters: the multidrug resistance-associated proteins. J Natl Cancer Inst 2000; 92: 1295-302
    • (2000) J Natl Cancer Inst , vol.92 , pp. 1295-1302
    • Borst, P.1    Evers, R.2    Kool, M.3
  • 79
    • 0033739725 scopus 로고    scopus 로고
    • Role of metabolic enzymes and efflux transporters in the absorption of drugs from the small intestine
    • Suzuki H, Sugiyama Y. Role of metabolic enzymes and efflux transporters in the absorption of drugs from the small intestine. Eur J Pharm Sci 2000; 12: 3-12
    • (2000) Eur J Pharm Sci , vol.12 , pp. 3-12
    • Suzuki, H.1    Sugiyama, Y.2
  • 80
    • 0034684120 scopus 로고    scopus 로고
    • Role of breast cancer resistance protein in the bioavailability and fetal penetration of topotecan
    • Jonker JW, Smit JW, Brinkhuis RF, et al. Role of breast cancer resistance protein in the bioavailability and fetal penetration of topotecan. J Natl Cancer Inst 2000; 92: 1651-6
    • (2000) J Natl Cancer Inst , vol.92 , pp. 1651-1656
    • Jonker, J.W.1    Smit, J.W.2    Brinkhuis, R.F.3
  • 81
    • 0034811602 scopus 로고    scopus 로고
    • Correlation of gene expression of ten drug efflux proteins of the ATP-binding cassette family in normal human jejunum and in human intestinal epithelial Caco-2 cell monobyers
    • Taipalensuu J, Törnblom H, Lindberg G, et al. Correlation of gene expression of ten drug efflux proteins of the ATP-binding cassette family in normal human jejunum and in human intestinal epithelial Caco-2 cell monobyers. J Pharmacol Exp Ther 2001; 299: 164-70
    • (2001) J Pharmacol Exp Ther , vol.299 , pp. 164-170
    • Taipalensuu, J.1    Törnblom, H.2    Lindberg, G.3
  • 82
    • 0033958156 scopus 로고    scopus 로고
    • Involvement of an organic anion transporter (canalicular multispecific organic anion transporter/multidrug resistance-associated protein 2) in gastrointestinal secretion of glutathione conjugates in rats
    • Gotoh Y, Suzuki H, Kinoshita S, et al. Involvement of an organic anion transporter (canalicular multispecific organic anion transporter/multidrug resistance-associated protein 2) in gastrointestinal secretion of glutathione conjugates in rats. J Pharmacol Exp Ther 2000; 292: 433-9
    • (2000) J Pharmacol Exp Ther , vol.292 , pp. 433-439
    • Gotoh, Y.1    Suzuki, H.2    Kinoshita, S.3
  • 83
    • 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 2000; 12: 31-40
    • (2000) Eur J Pharm Sci , vol.12 , pp. 31-40
    • Seelig, A.1    Landwojtowicz, E.2
  • 84
    • 0034077338 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics
    • Österberg T, Norinder U. Theoretical calculation and prediction of P-glycoprotein-interacting drugs using MolSurf parametrization and PLS statistics. Eur J Pharm Sci 2000; 10: 295-303
    • (2000) Eur J Pharm Sci , vol.10 , pp. 295-303
    • Österberg, T.1    Norinder, U.2
  • 85
    • 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 1998; 251: 252-61
    • (1998) Eur J Biochem , vol.251 , pp. 252-261
    • Seelig, A.1
  • 86
    • 0032900953 scopus 로고    scopus 로고
    • Biochemical, cellular, and pharmacological aspects of the multidrug transporter
    • Ambudkar SV, Dey S, Hrycyna CA, et al. Biochemical, cellular, and pharmacological aspects of the multidrug transporter. Annu Rev Pharmacol Toxicol 1999; 39: 361-98
    • (1999) Annu Rev Pharmacol Toxicol , vol.39 , pp. 361-398
    • Ambudkar, S.V.1    Dey, S.2    Hrycyna, C.A.3
  • 87
    • 0031719032 scopus 로고    scopus 로고
    • Characterization of the regional intestinal kinetics of drug efflux in rat and human intestine and in Caco-2 cells
    • Makhey VD, Guo A, Norris DA, et al. Characterization of the regional intestinal kinetics of drug efflux in rat and human intestine and in Caco-2 cells. Pharm Res 1998; 15: 1160-7
    • (1998) Pharm Res , vol.15 , pp. 1160-1167
    • Makhey, V.D.1    Guo, A.2    Norris, D.A.3
  • 88
    • 0034724324 scopus 로고    scopus 로고
    • Functional polymorphisms of the human multidrug-resistance gene: Multiple sequence variations and correlation of one allele with P-glycoprotein expression and activity in vivo
    • Hoffmeyer S, Burk O, von Richter O, et al. Functional polymorphisms of the human multidrug-resistance gene: multiple sequence variations and correlation of one allele with P-glycoprotein expression and activity in vivo. Proc Natl Acad Sci U S A 2000; 97: 3473-8
    • (2000) Proc Natl Acad Sci U S A , vol.97 , pp. 3473-3478
    • Hoffmeyer, S.1    Burk, O.2    Von Richter, O.3
  • 89
    • 0032825148 scopus 로고    scopus 로고
    • Intestinal MDR transport proteins and P-450 enzymes as barriers to oral drug delivery
    • Benet LZ, Izumi T, Zhang YC, et al. Intestinal MDR transport proteins and P-450 enzymes as barriers to oral drug delivery. J Control Release 1999; 62: 25-31
    • (1999) J Control Release , vol.62 , pp. 25-31
    • Benet, L.Z.1    Izumi, T.2    Zhang, Y.C.3
  • 90
    • 0033795486 scopus 로고    scopus 로고
    • Potential role of P-glycoprotein in affecting hepatic metabolism of drugs
    • Chiou WL, Chung SM, Wu TC. Potential role of P-glycoprotein in affecting hepatic metabolism of drugs. Pharm Res 2000; 17: 903-5
    • (2000) Pharm Res , vol.17 , pp. 903-905
    • Chiou, W.L.1    Chung, S.M.2    Wu, T.C.3
  • 91
    • 0034018290 scopus 로고    scopus 로고
    • Apparent lack of effect of P-glycoprotein on the gastrointestinal absorption of a substrate, tacrolimus, in normal mice
    • Chiou WL, Chung SM, Wu TC. Apparent lack of effect of P-glycoprotein on the gastrointestinal absorption of a substrate, tacrolimus, in normal mice. Pharm Res 2000; 17: 205-8
    • (2000) Pharm Res , vol.17 , pp. 205-208
    • Chiou, W.L.1    Chung, S.M.2    Wu, T.C.3
  • 92
    • 0031780252 scopus 로고    scopus 로고
    • Jejunal absorption and metabolism of R/S-verapamil in humans
    • Sandström R, Karlsson A, Knutson L, et al. Jejunal absorption and metabolism of R/S-verapamil in humans. Pharm Res 1998; 15: 856-62
    • (1998) Pharm Res , vol.15 , pp. 856-862
    • Sandström, R.1    Karlsson, A.2    Knutson, L.3
  • 93
    • 0034960959 scopus 로고    scopus 로고
    • Profound effect of plasma protein binding on the polarized transport of furosemide and verapamil in the Caco-2 model
    • Chung SM, Park EJ, Swanson SM, et al. Profound effect of plasma protein binding on the polarized transport of furosemide and verapamil in the Caco-2 model. Pharm Res 2001; 18: 544-7
    • (2001) Pharm Res , vol.18 , pp. 544-547
    • Chung, S.M.1    Park, E.J.2    Swanson, S.M.3
  • 94
    • 0035098868 scopus 로고    scopus 로고
    • A comprehensive account on the role of efflux transporters in the gastrointestinal absorption of 13 commonly used substrate drugs in humans
    • Chiou WL, Chung SM, Wu TC, et al. A comprehensive account on the role of efflux transporters in the gastrointestinal absorption of 13 commonly used substrate drugs in humans. Int J Clin Pharmacol Ther 2001; 39: 93-101
    • (2001) Int J Clin Pharmacol Ther , vol.39 , pp. 93-101
    • Chiou, W.L.1    Chung, S.M.2    Wu, T.C.3
  • 95
    • 85036972179 scopus 로고    scopus 로고
    • SMILES home page
    • Daylight Chemical Information Systems Inc. SMILES home page. Available from URL: http://www.daylight.com/dayhtml/smiles/index.html [accessed 2002 Jul 19]
  • 96
    • 84951757332 scopus 로고    scopus 로고
    • Hydrogen bond strength estimation by means of the HYBOT program package
    • van de Waterbeemd HBT, Folkers G, editors. Basel: Verlag Helvetica Chimica Acta
    • Raevsky OA. Hydrogen bond strength estimation by means of the HYBOT program package. In: van de Waterbeemd HBT, Folkers G, editors. Computer-assisted lead finding and optimization. Basel: Verlag Helvetica Chimica Acta, 1997: 367-78
    • (1997) Computer-assisted lead finding and optimization , pp. 367-378
    • Raevsky, O.A.1
  • 97
    • 0016721416 scopus 로고
    • Calculation of hydrophobic constant (log P) from and of constants
    • Leo A, Jow PYC, Silipo C, et al. Calculation of hydrophobic constant (log P) from and of constants. J Med Chem 1975; 18: 865-8
    • (1975) J Med Chem , vol.18 , pp. 865-868
    • Leo, A.1    Jow, P.Y.C.2    Silipo, C.3
  • 99
    • 33751499087 scopus 로고
    • The electrotopological state: Structure information at the atomic level for molecular graphs
    • Hall LH, Mohney B, Kier LB. The electrotopological state: structure information at the atomic level for molecular graphs. J Chem Inf Comput Sci 1991; 31: 76-82
    • (1991) J Chem Inf Comput Sci , vol.31 , pp. 76-82
    • Hall, L.H.1    Mohney, B.2    Kier, L.B.3
  • 100
    • 0015222647 scopus 로고
    • The interpretation of protein structures: Estimation of static accessibility
    • Lee B, Richards FM. The interpretation of protein structures: estimation of static accessibility. J Mol Biol 1971; 55: 379-400
    • (1971) J Mol Biol , vol.55 , pp. 379-400
    • Lee, B.1    Richards, F.M.2
  • 101
    • 0029881811 scopus 로고    scopus 로고
    • Lipophilicity in molecular modeling
    • Testa B, Carrupt P-A, Galliard P, et al. Lipophilicity in molecular modeling. Pharm Res 1996; 13: 335-43
    • (1996) Pharm Res , vol.13 , pp. 335-343
    • Testa, B.1    Carrupt, P.-A.2    Galliard, P.3
  • 102
    • 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 2000; 43: 3714-7
    • (2000) J Med Chem , vol.43 , pp. 3714-3717
    • Ertl, P.1    Rohde, B.2    Selzer, P.3
  • 103
    • 0034625096 scopus 로고    scopus 로고
    • Molecular fields in quantitative structure-permeation relationships: The VolSurf approach
    • Cruciani G, Crivori P, Carrupt PA, et al. Molecular fields in quantitative structure-permeation relationships: the VolSurf approach. J Mol Struct-Theochem 2000; 503: 17-30
    • (2000) J Mol Struct-Theochem , vol.503 , pp. 17-30
    • Cruciani, G.1    Crivori, P.2    Carrupt, P.A.3
  • 104
    • 0034320657 scopus 로고    scopus 로고
    • Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics
    • Österberg T, Norinder U. Prediction of polar surface area and drug transport processes using simple parameters and PLS statistics. J Chem Inf Comput Sci 2000; 40: 1408-11
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1408-1411
    • Österberg, T.1    Norinder, U.2
  • 105
    • 0035821601 scopus 로고    scopus 로고
    • Experimental and computational screening models for the prediction of intestinal drug absorption
    • Stenberg P, Norinder U, Luthman K, et al. Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem 2001; 44: 1927-37
    • (2001) J Med Chem , vol.44 , pp. 1927-1937
    • Stenberg, P.1    Norinder, U.2    Luthman, K.3
  • 106
    • 0034461768 scopus 로고    scopus 로고
    • Drug-like properties and the causes of poor solubility and poor permeability
    • Lipinski CA. Drug-like properties and the causes of poor solubility and poor permeability. J Pharmacol Toxicol Methods 2000; 44: 235-49
    • (2000) J Pharmacol Toxicol Methods , vol.44 , pp. 235-249
    • Lipinski, C.A.1
  • 107
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules?
    • Ajay A, Walters WP, Murcko MA. Can we learn to distinguish between 'drug-like' and 'nondrug-like' molecules? J Med Chem 1998; 41: 3314-24
    • (1998) J Med Chem , vol.41 , pp. 3314-3324
    • Ajay, A.1    Walters, W.P.2    Murcko, M.A.3
  • 108
    • 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 1998; 41: 3325-9
    • (1998) J Med Chem , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 109
    • 0032015361 scopus 로고    scopus 로고
    • Identification of biological activity profiles using substructural analysis and genetic algorithms
    • Gillet VJ, Willett P, Bradshaw J. Identification of biological activity profiles using substructural analysis and genetic algorithms. J Chem Inf Comput Sci 1998; 38: 165-79
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 165-179
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 110
    • 0034320708 scopus 로고    scopus 로고
    • Improving the odds in discriminating 'drug-like' from 'non-drug-like' compounds
    • Frimurer TM, Bywater R, Naerum L, et al. Improving the odds in discriminating 'drug-like' from 'non-drug-like' compounds. J Chem Inf Comput Sci 2000; 40: 1315-24
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1315-1324
    • Frimurer, T.M.1    Bywater, R.2    Naerum, L.3
  • 111
    • 0001376170 scopus 로고    scopus 로고
    • Potential drugs and nondrugs: Prediction and identification of important structural features
    • Wagener M, van Geerestein VJ. Potential drugs and nondrugs: prediction and identification of important structural features. J Chem Inf Comput Sci 2000; 40: 280-92
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 280-292
    • Wagener, M.1    Van Geerestein, V.J.2
  • 112
    • 0032714220 scopus 로고    scopus 로고
    • Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    • Kelder J, Grootenhuis PD, Bayada DM, et al. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm Res 1999; 16: 1514-9
    • (1999) Pharm Res , vol.16 , pp. 1514-1519
    • Kelder, J.1    Grootenhuis, P.D.2    Bayada, D.M.3
  • 113
    • 0033223647 scopus 로고    scopus 로고
    • Toward designing drug-like libraries: A novel computational approach for prediction of drug feasibility of compounds
    • Wang J, Ramnarayan K. Toward designing drug-like libraries: a novel computational approach for prediction of drug feasibility of compounds. J Comb Chem 1999; 1: 524-33
    • (1999) J Comb Chem , vol.1 , pp. 524-533
    • Wang, J.1    Ramnarayan, K.2
  • 114
    • 0032600640 scopus 로고    scopus 로고
    • A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery: 1. A qualitative and quantitative characterization of known drug databases
    • Ghose AK, Viswanadhan VN, Wendoloski JJ. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery: 1. A qualitative and quantitative characterization of known drug databases. J Comb Chem 1999; 1: 55-68
    • (1999) J Comb Chem , vol.1 , pp. 55-68
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 115
    • 0034266313 scopus 로고    scopus 로고
    • Drug-like index: A new approach to measure drug-like compounds and their diversity
    • Xu J, Stevenson J. Drug-like index: a new approach to measure drug-like compounds and their diversity. J Chem Inf Comput Sci 2000; 40: 1177-87
    • (2000) J Chem Inf Comput Sci , vol.40 , pp. 1177-1187
    • Xu, J.1    Stevenson, J.2
  • 116
    • 0034687231 scopus 로고    scopus 로고
    • Prediction of drug absorption using multivariate statistics
    • Egan WJ, Merz KM, Baldwin JJ. Prediction of drug absorption using multivariate statistics. J Med Chem 2000; 43: 3867-77
    • (2000) J Med Chem , vol.43 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwin, J.J.3
  • 117
    • 0034073605 scopus 로고    scopus 로고
    • Property distribution of drug-related chemical databases
    • Oprea TI. Property distribution of drug-related chemical databases. J Comput Aided Mol Des 2000; 14: 251-64
    • (2000) J Comput Aided Mol Des , vol.14 , pp. 251-264
    • Oprea, T.I.1
  • 118
    • 0030030608 scopus 로고    scopus 로고
    • Correlation of drug absorption with molecular surface properties
    • Palm K, Luthman K, Ungell A-L, et al. Correlation of drug absorption with molecular surface properties. J Pharm Sci 1996; 85: 32-9
    • (1996) J Pharm Sci , vol.85 , pp. 32-39
    • Palm, K.1    Luthman, K.2    Ungell, A.-L.3
  • 119
    • 0032112107 scopus 로고    scopus 로고
    • Prediction of human intestinal absorption of drug compounds from molecular structure
    • Wessel MD, Jurs PC, Tolan JW, et al. Prediction of human intestinal absorption of drug compounds from molecular structure. J Chem Inf Comput Sci 1998; 38: 726-35
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 726-735
    • Wessel, M.D.1    Jurs, P.C.2    Tolan, J.W.3
  • 120
    • 0010516339 scopus 로고
    • The correlation of localization rates of benzeneboronic acids in brain and tumor tissue with substituent constants
    • Hansch C, Steward AR, Iwasa J. The correlation of localization rates of benzeneboronic acids in brain and tumor tissue with substituent constants. Mol Pharmacol 1965; 1: 87-92
    • (1965) Mol Pharmacol , vol.1 , pp. 87-92
    • Hansch, C.1    Steward, A.R.2    Iwasa, J.3
  • 122
    • 0030481554 scopus 로고    scopus 로고
    • Estimation of Caco-2 cell permeability using calculated molecular descriptors
    • van de Waterbeemd H, Camenisch G, Folkers G, et al. Estimation of Caco-2 cell permeability using calculated molecular descriptors. Quant Struct-Act Relat 1996; 15: 480-90
    • (1996) Quant Struct-Act Relat , vol.15 , pp. 480-490
    • Van de Waterbeemd, H.1    Camenisch, G.2    Folkers, G.3
  • 123
    • 0033300143 scopus 로고    scopus 로고
    • Toward minimalistic modeling of oral drug absorption
    • Oprea TI, Gottfries J. Toward minimalistic modeling of oral drug absorption. J Mol Graph 1999; 17: 261-74
    • (1999) J Mol Graph , vol.17 , pp. 261-274
    • Oprea, T.I.1    Gottfries, J.2
  • 124
    • 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 OA, Fetisov VI, Trepalina EP, et al. Quantitative estimation of drug absorption in humans for passively transported compounds on the basis of their physico-chemical parameters. Quant Struct-Act Relat 2000; 19: 366-74
    • (2000) Quant Struct-Act Relat , vol.19 , pp. 366-374
    • Raevsky, O.A.1    Fetisov, V.I.2    Trepalina, E.P.3
  • 125
    • 0033795455 scopus 로고    scopus 로고
    • Estimation of molecular linear free energy relationship descriptors: 4. Correlation and prediction of cell permeation
    • Platts JA, Abraham MH, Hersey A, et al. Estimation of molecular linear free energy relationship descriptors: 4. Correlation and prediction of cell permeation. Pharm Res 2000; 17: 1013-8
    • (2000) Pharm Res , vol.17 , pp. 1013-1018
    • Platts, J.A.1    Abraham, M.H.2    Hersey, A.3
  • 127
    • 0034887577 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of drug transport processes using simple parameters and PLS statistics: The use of electrotopological state indices
    • Norinder U, Österberg T. Theoretical calculation and prediction of drug transport processes using simple parameters and PLS statistics: the use of electrotopological state indices. J Pharm Sci 2001; 90: 1076-85
    • (2001) J Pharm Sci , vol.90 , pp. 1076-1085
    • Norinder, U.1    Österberg, T.2
  • 128
    • 0033669437 scopus 로고    scopus 로고
    • Prediction of drug transport processes using simple parameters and PLS statistics: The use of ACD/logP and ACD/ChemSketch descriptors
    • Österberg T, Norinder U. Prediction of drug transport processes using simple parameters and PLS statistics: the use of ACD/logP and ACD/ChemSketch descriptors. Eur J Pharm Sci 2001; 12: 327-37
    • (2001) Eur J Pharm Sci , vol.12 , pp. 327-337
    • Österberg, T.1    Norinder, U.2
  • 129
    • 0032979004 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics
    • Norinder U, Österberg T, Artursson P. Theoretical calculation and prediction of intestinal absorption of drugs in humans using MolSurf parametrization and PLS statistics. Eur J Pharm Sci 1999; 8: 49-56
    • (1999) Eur J Pharm Sci , vol.8 , pp. 49-56
    • Norinder, U.1    Österberg, T.2    Artursson, P.3
  • 130
    • 0031404654 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics
    • Norinder U, Österberg T, Artursson P. Theoretical calculation and prediction of Caco-2 cell permeability using MolSurf parametrization and PLS statistics. Pharm Res 1997; 14: 1785-90
    • (1997) Pharm Res , vol.14 , pp. 1785-1790
    • Norinder, U.1    Österberg, T.2    Artursson, P.3
  • 131
    • 0028363125 scopus 로고
    • The design of peptide analogues for improved absorption
    • Barlow D, Satoh T. The design of peptide analogues for improved absorption. J Control Release 1994; 29: 283-91
    • (1994) J Control Release , vol.29 , pp. 283-291
    • Barlow, D.1    Satoh, T.2
  • 132
    • 0023338543 scopus 로고
    • Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides
    • Ooi T, Oobatake M, Némethy G, et al. Accessible surface areas as a measure of the thermodynamic parameters of hydration of peptides. Proc Natl Acad Sci U S A 1987; 84: 3086-90
    • (1987) Proc Natl Acad Sci U S A , vol.84 , pp. 3086-3090
    • Ooi, T.1    Oobatake, M.2    Némethy, G.3
  • 133
    • 0348189638 scopus 로고
    • Solubility of non-electrolytes in polar solvents: V. Estimation of the solubility of aliphatic monofunctional compounds in water using a molecular surface area approach
    • Amidon GL, Yalkowsky SH, Anik ST, et al. Solubility of non-electrolytes in polar solvents: V. Estimation of the solubility of aliphatic monofunctional compounds in water using a molecular surface area approach. J Phys Chem 1975; 79: 2239-46
    • (1975) J Phys Chem , vol.79 , pp. 2239-2246
    • Amidon, G.L.1    Yalkowsky, S.H.2    Anik, S.T.3
  • 134
    • 0030914681 scopus 로고    scopus 로고
    • Polar molecular surface properties predict the intestinal absorption of drugs in humans
    • Palm K, Stenberg P, Luthman K, et al. Polar molecular surface properties predict the intestinal absorption of drugs in humans. Pharm Res 1997; 14: 568-71
    • (1997) Pharm Res , vol.14 , pp. 568-571
    • Palm, K.1    Stenberg, P.2    Luthman, K.3
  • 135
    • 0032585545 scopus 로고    scopus 로고
    • Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors
    • Palm K, Luthman K, Ungell A-L, et al. Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors. J Med Chem 1998; 41: 5382-92
    • (1998) J Med Chem , vol.41 , pp. 5382-5392
    • Palm, K.1    Luthman, K.2    Ungell, A.-L.3
  • 136
    • 0031872134 scopus 로고    scopus 로고
    • Predicting drug absorption from molecular surface properties based on molecular dynamics simulations
    • Krarup LH, Christensen IT, Hovgaard L, et al. Predicting drug absorption from molecular surface properties based on molecular dynamics simulations. Pharm Res 1998; 15: 972-8
    • (1998) Pharm Res , vol.15 , pp. 972-978
    • Krarup, L.H.1    Christensen, I.T.2    Hovgaard, L.3
  • 137
    • 0032480901 scopus 로고    scopus 로고
    • Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters: A multivariate data analysis approach
    • Winiwarter S, Bonham NM, Ax F, et al. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters: a multivariate data analysis approach. J Med Chem 1998; 41: 4939-49
    • (1998) J Med Chem , vol.41 , pp. 4939-4949
    • Winiwarter, S.1    Bonham, N.M.2    Ax, F.3
  • 138
    • 0032729578 scopus 로고    scopus 로고
    • Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity
    • Stenberg P, Luthman K, Ellens H, et al. Prediction of the intestinal absorption of endothelin receptor antagonists using three theoretical methods of increasing complexity. Pharm Res 1999; 16: 1520-6
    • (1999) Pharm Res , vol.16 , pp. 1520-1526
    • Stenberg, P.1    Luthman, K.2    Ellens, H.3
  • 139
    • 0032795192 scopus 로고    scopus 로고
    • Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena: 1. Prediction of intestinal absorption
    • Clark DE. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena: 1. prediction of intestinal absorption. J Pharm Sci 1999; 88: 807-14
    • (1999) J Pharm Sci , vol.88 , pp. 807-814
    • Clark, D.E.1
  • 140
    • 0033002003 scopus 로고    scopus 로고
    • Strategies toward predicting peptide cellular permeability from computed molecular descriptors
    • Goodwin JT, Mao B, Vidmar TJ, et al. Strategies toward predicting peptide cellular permeability from computed molecular descriptors. J Pept Res 1999; 53: 355-69
    • (1999) J Pept Res , vol.53 , pp. 355-369
    • Goodwin, J.T.1    Mao, B.2    Vidmar, T.J.3
  • 141
    • 21144467893 scopus 로고
    • Hydrogen-bonding capacity and brain penetration
    • van de Waterbeemd H, Kansy M. Hydrogen-bonding capacity and brain penetration. Chimia 1992; 46: 299-303
    • (1992) Chimia , vol.46 , pp. 299-303
    • Van de Waterbeemd, H.1    Kansy, M.2
  • 142
    • 0034720737 scopus 로고    scopus 로고
    • Hydration changes implicated in the remarkable temperature- dependent membrane permeation of cyclosporin A
    • Augustijns PF, Brown SC, Willard DH, et al. Hydration changes implicated in the remarkable temperature- dependent membrane permeation of cyclosporin A. Biochemistry 2000; 39: 7621-30
    • (2000) Biochemistry , vol.39 , pp. 7621-7630
    • Augustijns, P.F.1    Brown, S.C.2    Willard, D.H.3
  • 144
    • 0034087382 scopus 로고    scopus 로고
    • Application of MS-WHIM descriptors: 3. Prediction of molecular properties
    • Bravi G, Wikel JH. Application of MS-WHIM descriptors: 3. Prediction of molecular properties. Quant Struct-Act Relat 2000; 19: 39-49
    • (2000) Quant Struct-Act Relat , vol.19 , pp. 39-49
    • Bravi, G.1    Wikel, J.H.2
  • 145
    • 0033587166 scopus 로고    scopus 로고
    • Molecular hashkeys: A novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules
    • Ghuloum AM, Sage CR, Jain AN. Molecular hashkeys: a novel method for molecular characterization and its application for predicting important pharmaceutical properties of molecules. J Med Chem 1999; 42: 1739-48
    • (1999) J Med Chem , vol.42 , pp. 1739-1748
    • Ghuloum, A.M.1    Sage, C.R.2    Jain, A.N.3
  • 146
    • 0345103198 scopus 로고    scopus 로고
    • Prediction of drug permeability based on grid calculations
    • Segarra V, Lopez M, Ryder H, et al. Prediction of drug permeability based on grid calculations. Quant Struct-Act Relat 1999; 18: 474-81
    • (1999) Quant Struct-Act Relat , vol.18 , pp. 474-481
    • Segarra, V.1    Lopez, M.2    Ryder, H.3
  • 147
    • 84951853097 scopus 로고    scopus 로고
    • MOLSURF: A generator of chemical descriptors for QSAR
    • van de Waterbeemd HBT, Folkers G, editors. Basel: Verlag Helvetica Chimica Acta
    • Sjöberg P. MOLSURF: a generator of chemical descriptors for QSAR. In: van de Waterbeemd HBT, Folkers G, editors. Computer-assisted lead finding and optimization. Basel: Verlag Helvetica Chimica Acta, 1997: 81-92
    • (1997) Computer-assisted lead finding and optimization , pp. 81-92
    • Sjöberg, P.1
  • 148
    • 0001085722 scopus 로고
    • The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
    • Hansch C, Quinlan JE, Lawrence GL. The linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids. J Org Chem 1968; 33: 347-50
    • (1968) J Org Chem , vol.33 , pp. 347-350
    • Hansch, C.1    Quinlan, J.E.2    Lawrence, G.L.3
  • 149
    • 0016301785 scopus 로고
    • Solubility of non-electrolytes in polar solvents: II. Solubility of aliphatic alcohols in water
    • Amidon GL, Yalkowsky SH, Leung S. Solubility of non-electrolytes in polar solvents: II. Solubility of aliphatic alcohols in water. J Pharm Sci 1974; 63: 1858-66
    • (1974) J Pharm Sci , vol.63 , pp. 1858-1866
    • Amidon, G.L.1    Yalkowsky, S.H.2    Leung, S.3
  • 150
    • 0030056288 scopus 로고    scopus 로고
    • Improved method for estimating water solubility from octanol/water partition coefficient
    • Meylan WM, Howard PH, Boethling RS. Improved method for estimating water solubility from octanol/water partition coefficient. Environ Toxicol Chem 1996; 15: 100-6
    • (1996) Environ Toxicol Chem , vol.15 , pp. 100-106
    • Meylan, W.M.1    Howard, P.H.2    Boethling, R.S.3
  • 151
    • 0021755248 scopus 로고
    • Mechanism of protein salting in and salting out by divalent cation salts: Balance between hydration and salt binding
    • Arakawa T, Timasheff SN. Mechanism of protein salting in and salting out by divalent cation salts: balance between hydration and salt binding. Biochemistry 1984; 23: 5912-23
    • (1984) Biochemistry , vol.23 , pp. 5912-5923
    • Arakawa, T.1    Timasheff, S.N.2
  • 152
    • 0023198501 scopus 로고
    • Common ion effect on solubility and dissolution rate of the sodium salt of an organic acid
    • Serajuddin ATM, Sheen P-C, Augustine MA. Common ion effect on solubility and dissolution rate of the sodium salt of an organic acid. J Pharm Pharmacol 1987; 39: 587-91
    • (1987) J Pharm Pharmacol , vol.39 , pp. 587-591
    • Serajuddin, A.T.M.1    Sheen, P.-C.2    Augustine, M.A.3
  • 153
    • 0034028222 scopus 로고    scopus 로고
    • Aqueous solubility of diclofenac diethylamine in the presence of pharmaceutical additives: A comparative study with diclofenac sodium
    • Khalil E, Najjar S, Sallam A. Aqueous solubility of diclofenac diethylamine in the presence of pharmaceutical additives: a comparative study with diclofenac sodium. Drug Dev Ind Pharm 2000; 26: 375-81
    • (2000) Drug Dev Ind Pharm , vol.26 , pp. 375-381
    • Khalil, E.1    Najjar, S.2    Sallam, A.3
  • 154
    • 0019513805 scopus 로고
    • Precaution on use of hydrochloride salts in pharmaceutical formulation
    • Miyazaki S, Oshiba M, Nadai T. Precaution on use of hydrochloride salts in pharmaceutical formulation. J Pharm Sci 1981; 70: 594-6
    • (1981) J Pharm Sci , vol.70 , pp. 594-596
    • Miyazaki, S.1    Oshiba, M.2    Nadai, T.3
  • 155
    • 0023651197 scopus 로고
    • Abnormal solubility behavior of β-lactoglobulin: Salting-in by glycine and NaCl
    • Arakawa T, Timasheff SN. Abnormal solubility behavior of β-lactoglobulin: salting-in by glycine and NaCl. Biochemistry 1987; 26: 5147-53
    • (1987) Biochemistry , vol.26 , pp. 5147-5153
    • Arakawa, T.1    Timasheff, S.N.2
  • 156
    • 0030614844 scopus 로고    scopus 로고
    • Physicochemical and physiological mechanisms for the effects of food on drug absorption: The role of lipids and pH
    • Charman WN, Porter CJH, Mithani S, et al. Physicochemical and physiological mechanisms for the effects of food on drug absorption: the role of lipids and pH. J Pharm Sci 1997; 86: 269-82
    • (1997) J Pharm Sci , vol.86 , pp. 269-282
    • Charman, W.N.1    Porter, C.J.H.2    Mithani, S.3
  • 157
    • 0032214488 scopus 로고    scopus 로고
    • Increasing drug solubility by means of bile salt-phosphatidylcholine-based mixed micelles
    • Hammad MA, Müller BW. Increasing drug solubility by means of bile salt-phosphatidylcholine-based mixed micelles. Eur J Pharm Biopharm 1998; 46: 361-7
    • (1998) Eur J Pharm Biopharm , vol.46 , pp. 361-367
    • Hammad, M.A.1    Müller, B.W.2
  • 158
    • 0344573027 scopus 로고    scopus 로고
    • Solubility and stability of lorazepam in bile salt/soya phosphatidylcholine-mixed micelles
    • Hammad MA, Müller BW. Solubility and stability of lorazepam in bile salt/soya phosphatidylcholine-mixed micelles. Drug Der Ind Pharm 1999; 25: 409-17
    • (1999) Drug Der Ind Pharm , vol.25 , pp. 409-417
    • Hammad, M.A.1    Müller, B.W.2
  • 159
    • 33947487639 scopus 로고
    • The rate of solution of solid substances in their own solutions
    • Noyes AA, Whitney WR. The rate of solution of solid substances in their own solutions. J Am Chem Soc 1897; 19: 930-4
    • (1897) J Am Chem Soc , vol.19 , pp. 930-934
    • Noyes, A.A.1    Whitney, W.R.2
  • 160
    • 0027243792 scopus 로고
    • Improved oral absorption of a poorly water-soluble drug, Ho-221, by wet-bead milling producing particles in submicron region
    • Kondo N, Iwao T, Masuda H, et al. Improved oral absorption of a poorly water-soluble drug, Ho-221, by wet-bead milling producing particles in submicron region. Chem Pharm Bull 1993; 41: 737-40
    • (1993) Chem Pharm Bull , vol.41 , pp. 737-740
    • Kondo, N.1    Iwao, T.2    Masuda, H.3
  • 161
    • 0027421578 scopus 로고
    • Pharmacokinetics of a micronized, poorly water-soluble drug, HO-221, in experimental animals
    • Kondo N, Iwao T, Kikuchi M, et al. Pharmacokinetics of a micronized, poorly water-soluble drug, HO-221, in experimental animals. Biol Pharmacol Bull 1993; 16: 796-800
    • (1993) Biol Pharmacol Bull , vol.16 , pp. 796-800
    • Kondo, N.1    Iwao, T.2    Kikuchi, M.3
  • 162
    • 0016138599 scopus 로고
    • Clinical significance of generic inequivalence of three different pharmaceutical preparations of phenytoin
    • Lund L. Clinical significance of generic inequivalence of three different pharmaceutical preparations of phenytoin. Eur J Clin Pharmacol 1974; 7: 119-24
    • (1974) Eur J Clin Pharmacol , vol.7 , pp. 119-124
    • Lund, L.1
  • 163
    • 0032795383 scopus 로고    scopus 로고
    • Aqueous solubility and dissolution rate does not adequately predict in vivo performance: A probe utilizing some N-acyloxymethyl phenytoin prodrugs
    • Stella VJ, Martodihardjo S, Rao VM. Aqueous solubility and dissolution rate does not adequately predict in vivo performance: a probe utilizing some N-acyloxymethyl phenytoin prodrugs. J Pharm Sci 1999; 88: 775-9
    • (1999) J Pharm Sci , vol.88 , pp. 775-779
    • Stella, V.J.1    Martodihardjo, S.2    Rao, V.M.3
  • 164
    • 0030900210 scopus 로고    scopus 로고
    • Neural network modeling for estimation of the aqueous solubility of structurally related drugs
    • Huuskonen J, Salo M, Taskinen J. Neural network modeling for estimation of the aqueous solubility of structurally related drugs. J Pharm Sci 1997; 86: 450-4
    • (1997) J Pharm Sci , vol.86 , pp. 450-454
    • Huuskonen, J.1    Salo, M.2    Taskinen, J.3
  • 165
    • 0032841864 scopus 로고    scopus 로고
    • The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship
    • Abraham MH, Lee J. The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship. J Pharm Sci 1999; 88: 868-80
    • (1999) J Pharm Sci , vol.88 , pp. 868-880
    • Abraham, M.H.1    Lee, J.2
  • 166
    • 0032061266 scopus 로고    scopus 로고
    • Aqueous solubility prediction of drugs based on molecular topology and neural network modeling
    • Huuskonen J, Salo M, Taskinen J. Aqueous solubility prediction of drugs based on molecular topology and neural network modeling. J Chem Inf Comput Sci 1998; 38: 450-6
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 450-456
    • Huuskonen, J.1    Salo, M.2    Taskinen, J.3
  • 167
    • 0000445633 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of organic compounds from molecular structure
    • Mitchell BE, Jurs PC. Prediction of aqueous solubility of organic compounds from molecular structure. J Chem Inf Comput Sci 1998; 38: 489-96
    • (1998) J Chem Inf Comput Sci , vol.38 , pp. 489-496
    • Mitchell, B.E.1    Jurs, P.C.2
  • 168
    • 0034527396 scopus 로고    scopus 로고
    • Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices
    • Huuskonen J, Rantanen J, Livingstone D. Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices. Eur J Med Chem 2000; 35: 1081-8
    • (2000) Eur J Med Chem , vol.35 , pp. 1081-1088
    • Huuskonen, J.1    Rantanen, J.2    Livingstone, D.3
  • 169
    • 0019166075 scopus 로고
    • Solubility and partitioning: I. Solubility of non-electrolytes in water
    • Yalkowsky SH, Valvani SC. Solubility and partitioning: I. Solubility of non-electrolytes in water. J Pharm Sci 1980; 69 (8): 912-22
    • (1980) J Pharm Sci , vol.69 , Issue.8 , pp. 912-922
    • Yalkowsky, S.H.1    Valvani, S.C.2
  • 170
    • 0019433414 scopus 로고
    • Solubility and partitioning: V. Dependence of solubility on melting point
    • Yalkowsky SH. Solubility and partitioning: V. Dependence of solubility on melting point. J Pharm Sci 1981; 70 (8): 971-3
    • (1981) J Pharm Sci , vol.70 , Issue.8 , pp. 971-973
    • Yalkowsky, S.H.1
  • 171
    • 0023782406 scopus 로고
    • Water solubility: A critique of the solvatochromic approach
    • Yalkowsky SH, Pinal R, Banerjee S. Water solubility: a critique of the solvatochromic approach. J Pharm Sci 1988; 77 (1): 74-7
    • (1988) J Pharm Sci , vol.77 , Issue.1 , pp. 74-77
    • Yalkowsky, S.H.1    Pinal, R.2    Banerjee, S.3
  • 172
    • 0028974572 scopus 로고
    • Aquafac: 3. Aqueous functional group activity coefficients; application to the estimation of aqueous solubility
    • Myrdal PB, Manka AM, Yalkowsky SH. Aquafac: 3. Aqueous functional group activity coefficients; application to the estimation of aqueous solubility. Chemosphere 1995; 30: 1619-37
    • (1995) Chemosphere , vol.30 , pp. 1619-1637
    • Myrdal, P.B.1    Manka, A.M.2    Yalkowsky, S.H.3
  • 174
    • 0000130173 scopus 로고
    • Picking the right elastomet to fit your fluids
    • Beerbower A, Kaye LA, Pattison DA. Picking the right elastomet to fit your fluids. Chem Eng 1967; 74: 118-28
    • (1967) Chem Eng , vol.74 , pp. 118-128
    • Beerbower, A.1    Kaye, L.A.2    Pattison, D.A.3
  • 175
    • 0001323168 scopus 로고
    • The three dimensional solubility parameter: Key to paint component affinities: I. Solvents, plasticizers, polymers, and resins
    • Hansen CM. The three dimensional solubility parameter: key to paint component affinities: I. solvents, plasticizers, polymers, and resins. J Paint TechnoI 1967; 39: 104-17
    • (1967) J Paint TechnoI , vol.39 , pp. 104-117
    • Hansen, C.M.1
  • 176
    • 0002815444 scopus 로고
    • Three-dimensional solubility parameters and their relationship to internal pressure measurements in polar and hydrogen bonding solvents
    • Bagley EB, Nelson TP, Scigliano JM. Three-dimensional solubility parameters and their relationship to internal pressure measurements in polar and hydrogen bonding solvents. J Paint Technol 1971; 43: 35-42
    • (1971) J Paint Technol , vol.43 , pp. 35-42
    • Bagley, E.B.1    Nelson, T.P.2    Scigliano, J.M.3
  • 177
    • 0041573625 scopus 로고
    • Linear solvation energy relationships: 23. A comprehensive collection of the solvatochromic parameters, π*, α, and β, and some methods for simplifying the generalized solvatochromic equation
    • Kamlet MJ, Abboud J-LM, Abraham MH, et al. Linear solvation energy relationships: 23. A comprehensive collection of the solvatochromic parameters, π*, α, and β, and some methods for simplifying the generalized solvatochromic equation. J Org Chem 1983; 48: 2877-87
    • (1983) J Org Chem , vol.48 , pp. 2877-2887
    • Kamlet, M.J.1    Abboud, J.-L.M.2    Abraham, M.H.3
  • 178
    • 0022635289 scopus 로고
    • Linear solvation energy relationships: 36. Molecular properties governing solubilities of organic nonelectrolytes in water
    • Kamlet MJ, Doherty RM, Abboud J-LM, et al. Linear solvation energy relationships: 36. Molecular properties governing solubilities of organic nonelectrolytes in water. J Pharm Sci 1986; 75: 338-49
    • (1986) J Pharm Sci , vol.75 , pp. 338-349
    • Kamlet, M.J.1    Doherty, R.M.2    Abboud, J.-L.M.3
  • 179
    • 0023144509 scopus 로고
    • Solubility properties in biological media 9: Prediction of solubility and partition of organic nonelectrolytes in blood and tissue from solvatochromic parameters
    • Kamlet MJ, Doherty RM, Fiserova-Bergerova V, et al. Solubility properties in biological media 9: prediction of solubility and partition of organic nonelectrolytes in blood and tissue from solvatochromic parameters. J Pharm Sci 1987; 76: 14-7
    • (1987) J Pharm Sci , vol.76 , pp. 14-17
    • Kamlet, M.J.1    Doherty, R.M.2    Fiserova-Bergerova, V.3
  • 180
    • 0034608316 scopus 로고    scopus 로고
    • Prediction of drug solubility from Monte Carlo simulations
    • Jorgensen WL, Duffy EM. Prediction of drug solubility from Monte Carlo simulations. Bioorg Med Chem Lett 2000; 10: 1155-8
    • (2000) Bioorg Med Chem Lett , vol.10 , pp. 1155-1158
    • Jorgensen, W.L.1    Duffy, E.M.2
  • 181
  • 182
    • 0026352974 scopus 로고
    • Neural network studies: 1. Estimation of the aqueous solubility of organic compounds
    • Bodor N, Harget A, Huang M-J. Neural network studies: 1. Estimation of the aqueous solubility of organic compounds. J Am Chem Soc 1991; 113: 9480-3
    • (1991) J Am Chem Soc , vol.113 , pp. 9480-9483
    • Bodor, N.1    Harget, A.2    Huang, M.-J.3
  • 183
    • 0027078680 scopus 로고
    • A new method for the estimation of the aqueous solubility of organic compounds
    • Bodor N, Huang M-J. A new method for the estimation of the aqueous solubility of organic compounds. J Pharm Sci 1992: 81: 954-60
    • (1992) J Pharm Sci , vol.81 , pp. 954-960
    • Bodor, N.1    Huang, M.-J.2
  • 184
    • 0028429968 scopus 로고
    • Prediction of aqueous solubility of organic compounds
    • Nelson TM, Jurs PC. Prediction of aqueous solubility of organic compounds. J Chem Inf Comput Sci 1994; 34: 601-9
    • (1994) J Chem Inf Comput Sci , vol.34 , pp. 601-609
    • Nelson, T.M.1    Jurs, P.C.2
  • 185
    • 0002615508 scopus 로고    scopus 로고
    • Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-property relationship
    • Sutter JM, Jurs PC. Prediction of aqueous solubility for a diverse set of heteroatom-containing organic compounds using a quantitative structure-property relationship. J Chem Inf Comput Sci 1996; 36: 100-7
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 100-107
    • Sutter, J.M.1    Jurs, P.C.2


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