메뉴 건너뛰기




Volumn 3, Issue C, 2001, Pages 23-56

Combinatorial chemistry and high-throughput screening in drug discovery and development

Author keywords

[No Author keywords available]

Indexed keywords


EID: 79959571835     PISSN: 18771718     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0149-6395(01)80004-0     Document Type: Chapter
Times cited : (12)

References (173)
  • 3
    • 0002720633 scopus 로고    scopus 로고
    • E pluribus product
    • Lipper, R. A. E pluribus product. Modern Drug Disc. 2:55-60, 1999.
    • (1999) Modern Drug Disc , vol.2 , pp. 55-60
    • Lipper, R.A.1
  • 4
    • 0032748568 scopus 로고    scopus 로고
    • The discovery-development Interface has become the new interfacial phenomenon
    • Johnson, D. The discovery-development Interface has become the new interfacial phenomenon. Drug Discovery Today 4:535-536, 1999.
    • (1999) Drug Discovery Today , vol.4 , pp. 535-536
    • Johnson, D.1
  • 5
    • 0033152131 scopus 로고    scopus 로고
    • Solution-phase chemical Hbrary synthesis using polymer-assisted purification techniques
    • Parlow J. J., Deuraj, R. V., and South, M. S. Solution-phase chemical Hbrary synthesis using polymer-assisted purification techniques. Curr. Opin. Chem. Biol. 3:320-336, 1999.
    • (1999) Curr. Opin. Chem. Biol. , vol.3 , pp. 320-336
    • Parlow, J.J.1    Deuraj, R.V.2    South, M.S.3
  • 6
    • 0032804806 scopus 로고    scopus 로고
    • Developments in solution-phase combinatorial chemistry
    • Suto, M. J. Developments in solution-phase combinatorial chemistry. Curr. Opin. Drug Disc. Dev. 2:377-384, 1999.
    • (1999) Curr. Opin. Drug Disc. Dev. , vol.2 , pp. 377-384
    • Suto, M.J.1
  • 7
    • 0033156688 scopus 로고    scopus 로고
    • Comprehensive survey of combinatorial library synthesis: 1998
    • Dolle, R. E. and Nelson, K. H., Jr. Comprehensive survey of combinatorial library synthesis: 1998. J. Comb. Chem. 1:235-282, 1999.
    • (1999) J. Comb. Chem. , vol.1 , pp. 235-282
    • Dolle, R.E.1    Nelson, K.H.2
  • 8
    • 0029930278 scopus 로고    scopus 로고
    • Solid-phase organic reactions: A review of the recent literature
    • Hermkens, P. H., Ottenheijm, H. C, and Rees, D. C. Solid-phase organic reactions: A review of the recent literature. Tetrahedon 52:4527-4554, 1996.
    • (1996) Tetrahedon , vol.52 , pp. 4527-4554
    • Hermkens, P.H.1    Ottenheijm, H.C.2    Rees, D.C.3
  • 9
    • 0031001699 scopus 로고    scopus 로고
    • Solid-phase organic reactions II: A review of recent literature Nov 95-Nov 96
    • Hermkens, P. H., Ottenheijm, H. C, and Rees, D. C. Solid-phase organic reactions II: A review of recent literature Nov 95-Nov 96. Tetrahedon 53:5643-5678, 1997.
    • (1997) Tetrahedon , vol.53 , pp. 5643-5678
    • Hermkens, P.H.1    Ottenheijm, H.C.2    Rees, D.C.3
  • 10
    • 85003449021 scopus 로고    scopus 로고
    • Solid-phase organic reactions III: A review of the literature Nov 96-Dec 97
    • 385-15, 443
    • Booth, S., Hermkens, P. H., Ottenheijm, H. C , and Rees, D. C. Solid-phase organic reactions III: A review of the literature Nov 96-Dec 97. Tetrahedon 54:15, 385-15, 443, 1996.
    • (1996) Tetrahedon , vol.54 , pp. 15
    • Booth, S.1    Hermkens, P.H.2    Ottenheijm, H.C.3    Rees, D.C.4
  • 12
    • 0033548205 scopus 로고    scopus 로고
    • Recent developments in polymer supported synthesis of oligosaccharides and glycopeptides
    • Osborn, H. M. and Khan, T. H. Recent developments in polymer supported synthesis of oligosaccharides and glycopeptides. Tetrahedron 55:1807-1850, 1999.
    • (1999) Tetrahedron , vol.55 , pp. 1807-1850
    • Osborn, H.M.1    Khan, T.H.2
  • 13
    • 33646449394 scopus 로고    scopus 로고
    • Carbon-carbon bond forming solid-phase reactions
    • Lorsbach, B. A. and Kurth, M. J. Carbon-carbon bond forming solid-phase reactions. Chem. Rev. 99:1549-1581, 1999.
    • (1999) Chem. Rev. , vol.99 , pp. 1549-1581
    • Lorsbach, B.A.1    Kurth, M.J.2
  • 14
    • 0032789219 scopus 로고    scopus 로고
    • Recent advances in soUd-phase chemical methodologies
    • Gordon, K. and Balasubramanian, S. Recent advances in soUd-phase chemical methodologies. Curr. Opin. Drug Disc. Dev. 2:342-349, 1999.
    • (1999) Curr. Opin. Drug Disc. Dev. , vol.2 , pp. 342-349
    • Gordon, K.1    Balasubramanian, S.2
  • 15
    • 0001939277 scopus 로고
    • (abstract), de Gruyter, Berlin, . In Proceedings of the 10th International Symposium on Medicinal Chemistry, p. 288 (abstract). Elsevier, Amsterdam, 1989
    • Furka, A., Sebestyen, E, Asgedom, M., and Dibo, G. In Proceedings of the 14th International Congress of Biochemistry, Vol. 5, p. 47 (abstract), de Gruyter, Berlin, 1989. In Proceedings of the 10th International Symposium on Medicinal Chemistry, p. 288 (abstract). Elsevier, Amsterdam, 1989.
    • (1989) Proceedings of the 14th International Congress of Biochemistry , vol.5 , pp. 47
    • Furka, A.1    Sebestyen, E.2    Asgedom, M.3    Dibo, G.4
  • 16
    • 0025893762 scopus 로고
    • General method for rapid synthesis of multicomponent peptide mixtures
    • Furka, A., Sebestyen, E, Asgedom, M., and Dibo, G. General method for rapid synthesis of multicomponent peptide mixtures. Int. J. Pept. Protein Res. 37:487-493, 1991.
    • (1991) Int. J. Pept. Protein Res. , vol.37 , pp. 487-493
    • Furka, A.1    Sebestyen, E.2    Asgedom, M.3    Dibo, G.4
  • 17
    • 0026419328 scopus 로고
    • A new type of synthetic peptide library for identifying ligand-binding activity
    • errata 358:434, 1992; 360:768, 1992
    • Lam, K. S., Salmon, S. E., Hersh, E. M., Hruby, V. J., Kazmierski, W. M., and Knapp, R. J. A new type of synthetic peptide library for identifying ligand-binding activity. Nature 354:82-84, 1991; errata 358:434, 1992; 360:768, 1992.
    • (1991) Nature , vol.354 , pp. 82-84
    • Lam, K.S.1    Salmon, S.E.2    Hersh, E.M.3    Hruby, V.J.4    Kazmierski, W.M.5    Knapp, R.J.6
  • 19
    • 4143094232 scopus 로고    scopus 로고
    • Deconvolution tools for solid-phase synthesis
    • (A. W. Czarnick and S. H. DeWitt, Eds.) American Chemical Society, Washington D. C
    • Baldwin, J. J. and Dolle, R. E. Deconvolution tools for solid-phase synthesis. In A Practical Guide to Combinatorial Chemistry (A. W. Czarnick and S. H. DeWitt, Eds.), pp. 153-174. American Chemical Society, Washington, D.C., 1999.
    • (1999) A Practical Guide to Combinatorial Chemistry , pp. 153-174
    • Baldwin, J.J.1    Dolle, R.E.2
  • 20
    • 0033287914 scopus 로고    scopus 로고
    • Combinatorial chemistry as a tool for drug discovery
    • (E D. King and A. W. Oxford, Eds.) Elsevier Science, Amsterdam Netherlands
    • Floyd, C. D., Leblanc, C, and Whittaker, M. Combinatorial chemistry as a tool for drug discovery. In Progress in Medicinal Chemistry (E D. King and A. W. Oxford, Eds.), Vol. 36, pp. 91-168. Elsevier Science, Amsterdam, Netherlands, 1999.
    • (1999) Progress in Medicinal Chemistry , vol.36 , pp. 91-168
    • Floyd, C.D.1    Leblanc, C.2    Whittaker, M.3
  • 22
    • 84989568285 scopus 로고
    • Synthetic methods for the implementation of encoded combinatorial chemistry
    • Nielsen, J., Brenner, S., and janda, K. D. Synthetic methods for the implementation of encoded combinatorial chemistry. J. Am. Chem. Soc. 115:9812-9813, 1993.
    • (1993) J. Am. Chem. Soc. , vol.115 , pp. 9812-9813
    • Nielsen, J.1    Brenner, S.2    janda, K.D.3
  • 23
    • 0027597947 scopus 로고
    • Peptide-encoding for structure determination of nonsequenceable polymers within Hbraries synthesized and tested on solid-phase supports
    • Nikolaiev, V, Stierandova, A., Krchnak, V, Seligmann, B., Lam, K. S., Salmon, S. E., and Lebl, M. Peptide-encoding for structure determination of nonsequenceable polymers within Hbraries synthesized and tested on solid-phase supports. Pept. Res. 6:161-170, 1993.
    • (1993) Pept. Res. , vol.6 , pp. 161-170
    • Nikolaiev, V.1    Stierandova, A.2    Krchnak, V.3    Seligmann, B.4    Lam, K.S.5    Salmon, S.E.6    Lebl, M.7
  • 24
    • 0028815228 scopus 로고
    • Radio frequency tag encoded combinatorial library method for the discovery of tripeptide-substituted cinnamic acid inhibitors of the protein tyrosine phosphatase PTPIB
    • 787-10, 788
    • Moran, E. J., Sarshar, S., Cargill, J. F., Shahbaz, M. M., Lio, A., Mjalli, A. M. M., and Armstrong, R. W. Radio frequency tag encoded combinatorial library method for the discovery of tripeptide-substituted cinnamic acid inhibitors of the protein tyrosine phosphatase PTPIB. J.Am. Chem. Soc. 117:10, 787-10, 788, 1995.
    • (1995) J.Am. Chem. Soc. , vol.117 , Issue.10
    • Moran, E.J.1    Sarshar, S.2    Cargill, J.F.3    Shahbaz, M.M.4    Lio, A.5    Mjalli, A.M.6    Armstrong, R.W.7
  • 26
    • 0029145222 scopus 로고
    • Simultaneous and combinatorial chemical synthesis techniques for the generation and screening of molecular diversity
    • Frank, R. J. Simultaneous and combinatorial chemical synthesis techniques for the generation and screening of molecular diversity. J. Biotechnol. 41:259-272, 1995.
    • (1995) J. Biotechnol. , vol.41 , pp. 259-272
    • Frank, R.J.1
  • 27
    • 0000478940 scopus 로고
    • General method for the rapid solid-phase synthesis of large numbers of peptides: Specificity of antigen-antibody interaction at the level of individual amino acids
    • Houghten, R. A. General method for the rapid solid-phase synthesis of large numbers of peptides: Specificity of antigen-antibody interaction at the level of individual amino acids. Proc. Natl. Acad. Sci. U.S.A. 82:5131-5135, 1985.
    • (1985) Proc. Natl. Acad. Sci. U. S. A. , vol.82 , pp. 5131-5135
    • Houghten, R.A.1
  • 28
    • 0031471812 scopus 로고    scopus 로고
    • Drug discovery by combinatorial chemistry-the development of a novel method for the rapid synthesis of single compounds
    • Terrett, N. K., Gardner, M., Gordon, D. W., Kobylecki, R. J., and Steele, J. Drug discovery by combinatorial chemistry-the development of a novel method for the rapid synthesis of single compounds. Chem.-Eur. J. 3:1917-1920, 1997.
    • (1997) Chem. -Eur. J. , vol.3 , pp. 1917-1920
    • Terrett, N.K.1    Gardner, M.2    Gordon, D.W.3    Kobylecki, R.J.4    Steele, J.5
  • 29
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin, E. J., Blaney, J. M., Siani, M. A., Spellmeyer, D. C., Wong, A. K., and Moos, W. H. Measuring diversity: Experimental design of combinatorial libraries for drug discovery. J.Med. Chem. 38:1431-1436, 1995.
    • (1995) J. Med. Chem. , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.A.3    Spellmeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 30
    • 0342645323 scopus 로고    scopus 로고
    • Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection
    • Brown, R. D. and Martin, Y. C. Use of structure-activity data to compare structure-based clustering methods and descriptors for use in compound selection. J Chem. Inf. Comput. Sci. 36:572-584, 1996.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 572-584
    • Brown, R.D.1    Martin, Y.C.2
  • 31
    • 0030341922 scopus 로고    scopus 로고
    • The measurement of molecular diversity: A three-dimensional approach
    • Chapman, D. The measurement of molecular diversity: A three-dimensional approach. J. Comput.-Aided Mol Des. 10:501-512, 1996.
    • (1996) J. Comput.-Aided Mol Des. , vol.10 , pp. 501-512
    • Chapman, D.1
  • 32
    • 0029742341 scopus 로고    scopus 로고
    • Bioisosterism as a molecular diversity descriptor: Steric fields of single "topomeric" conformers
    • Cramer, R. D., Clark, R. D., Patterson, D. E., and Ferguson, A. M. Bioisosterism as a molecular diversity descriptor: Steric fields of single "topomeric" conformers. J Med. Chem. 39:3060-3069, 1996.
    • (1996) J Med. Chem. , vol.39 , pp. 3060-3069
    • Cramer, R.D.1    Clark, R.D.2    Patterson, D.E.3    Ferguson, A.M.4
  • 33
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A., Lombardo, E, Dominy, B. W., and Feeney, R J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 23:3-25, 1997.
    • (1997) Adv. Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, E.2    Dominy, B.W.3    Feeney, R.J.4
  • 34
    • 0033576601 scopus 로고    scopus 로고
    • and Oprea, T. The design of leadlike combinatorial libraries
    • Teague, S. J., Davis, A. M., Leeson, R D., and Oprea, T. The design of leadlike combinatorial libraries. Angew. Chem., Int. Ed. Engl. 38:3743-3748, 1999.
    • (1999) Angew. Chem., Int. Ed. Engl. , vol.38 , pp. 3743-3748
    • Teague, S.J.1    Davis, A.M.2    Leeson, R.D.3
  • 35
    • 0023947965 scopus 로고
    • Pharmaceutical innovation by the seven UK-owmed pharmaceutical companies (1964-1985)
    • Prentis, R. A., Lis, Y., and Walker, S. R. Pharmaceutical innovation by the seven UK-owmed pharmaceutical companies (1964-1985). Br.J. Clin. Pharmacol. 25:387-396, 1988.
    • (1988) Br. J. Clin. Pharmacol. , vol.25 , pp. 387-396
    • Prentis, R.A.1    Lis, Y.2    Walker, S.R.3
  • 36
    • 0029128834 scopus 로고    scopus 로고
    • Success rate for new drugs entering clinical testing in the United States
    • DiMasi, J. A. Success rate for new drugs entering clinical testing in the United States. Clin. Pharmacol. Ther. 58:1-14.
    • Clin. Pharmacol. Ther. , vol.58 , pp. 1-14
    • DiMasi, J.A.1
  • 37
    • 0001809038 scopus 로고    scopus 로고
    • Pharma 2005-An industrial revolution in R&D
    • Jan
    • Arlington, S. Pharma 2005-An industrial revolution in R&D. Pharm. Exec. Jan:74-84, 2000.
    • (2000) Pharm. Exec , pp. 74-84
    • Arlington, S.1
  • 38
    • 0001334658 scopus 로고    scopus 로고
    • Design principles for orally bioavailable drugs
    • Navia, M. A. and Chaturvedi, P. R. Design principles for orally bioavailable drugs. Drug Discovery Today 1:179-189, 1996.
    • (1996) Drug Discovery Today , vol.1 , pp. 179-189
    • Navia, M.A.1    Chaturvedi, P.R.2
  • 39
    • 0000312699 scopus 로고    scopus 로고
    • Physicochemical and drug-delivery considerations for oral drug bioavailability
    • Chan, O. H. and Stewart, B. H. Physicochemical and drug-delivery considerations for oral drug bioavailability. Drug Discovery Today 1:461-473, 1996.
    • (1996) Drug Discovery Today , vol.1 , pp. 461-473
    • Chan, O.H.1    Stewart, B.H.2
  • 40
    • 0029865450 scopus 로고    scopus 로고
    • Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics
    • Smith, D. A., Jones, B. C , and Walker, D. K. Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics. Med. Res. Rev. 16:243-266, 1996.
    • (1996) Med. Res. Rev. , vol.16 , pp. 243-266
    • Smith, D.A.1    Jones, B.C.2    Walker, D.K.3
  • 41
    • 0032900661 scopus 로고    scopus 로고
    • Drug selection in early drug development: Screening for acceptable pharmacokinetic properties using combined in vitro and computational approaches
    • Sinko, P. J. Drug selection in early drug development: Screening for acceptable pharmacokinetic properties using combined in vitro and computational approaches. Curr. Opin. Drug. Disc. Dev. 2:42-48, 1999.
    • (1999) Curr. Opin. Drug. Disc. Dev. , vol.2 , pp. 42-48
    • Sinko, P.J.1
  • 42
    • 0033179183 scopus 로고    scopus 로고
    • Recognizing molecules with druglike properties
    • Walters, W P., Ajay, and Murcko, M. A. Recognizing molecules with druglike properties. Curr. Opin. Chem. Biol. 3:384-387, 1999.
    • (1999) Curr. Opin. Chem. Biol. , vol.3 , pp. 384-387
    • Walters, W.P.1    Ajay2    Murcko, M.A.3
  • 43
    • 0002720633 scopus 로고    scopus 로고
    • E pluribus product
    • Lipper, R. A. E pluribus product. Modern Drug Disc. 2:55-60, 1999.
    • (1999) Modern Drug Disc , vol.2 , pp. 55-60
    • Lipper, R.A.1
  • 44
    • 0032088562 scopus 로고    scopus 로고
    • High-throughput approaches for evaluating absorption, distribution, metabolism, and excretion properties of lead compounds
    • Tarbit, M. H. and Berman, J. High-throughput approaches for evaluating absorption, distribution, metabolism, and excretion properties of lead compounds. Curr. Opin. Chem. Biol. 2:411-416, 1998.
    • (1998) Curr. Opin. Chem. Biol. , vol.2 , pp. 411-416
    • Tarbit, M.H.1    Berman, J.2
  • 45
    • 0031472588 scopus 로고    scopus 로고
    • Role of pharmacokinetics and metabolism in drug discovery and development
    • Lin, J. H. and Lu, A. Y. H. Role of pharmacokinetics and metabolism in drug discovery and development. Pharmacol. Rev. 49:403-449, 1997.
    • (1997) Pharmacol. Rev. , vol.49 , pp. 403-449
    • Lin, J.H.1    Lu, A.Y.H.2
  • 46
    • 0033981358 scopus 로고    scopus 로고
    • Computational methods for the prediction of "drug-likeness
    • Clark, D. E. and Pickett, S. D. Computational methods for the prediction of "drug-likeness." Drug Disc. Today 5:49-58, 2000.
    • (2000) Drug Disc. Today , vol.5 , pp. 49-58
    • Clark, D.E.1    Pickett, S.D.2
  • 47
    • 0028211059 scopus 로고
    • Noncongeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Oral bioavailability
    • Hirono, S., Nakagome, L, Hirano, H., Matsushita, Y, Yoshi, E, and Moriguchi, L. Noncongeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Oral bioavailability. Biol. Pharm. Bull. 17:306-309, 1994.
    • (1994) Biol. Pharm. Bull. , vol.17 , pp. 306-309
    • Hirono, S.1    Nakagome, L.2    Hirano, H.3    Matsushita, Y.4    Yoshi, E.5    Moriguchi, L.6
  • 48
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs 1. Molecular frameworks
    • Bemis, G. W. and Murcko, M. A. The properties of known drugs. 1. Molecular frameworks. J.Med. Chem. 39:2887-2893, 1996.
    • (1996) J. Med. Chem. , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 49
    • 0033576605 scopus 로고    scopus 로고
    • Properties of known drugs 2. Side chains
    • Bemis, G. W. and Murcko, M. A. Properties of known drugs. 2. Side chains. J Med. Chem. 42:5095-5099, 1999.
    • (1999) J .Med. Chem. , vol.42 , pp. 5095-5099
    • Bemis, G.W.1    Murcko, M.A.2
  • 50
    • 0032058905 scopus 로고    scopus 로고
    • RECAP-Retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry
    • Lewell, X. Q., Judd, D. B., Watson, S. P., and Hann, M. M. RECAP-Retrosynthetic combinatorial analysis procedure: A powerful new technique for identifying privileged molecular fragments with useful applications in combinatorial chemistry. J. Chem. Inf. Comput. Sci. 38;511-522, 1998.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 511-522
    • Lewell, X.Q.1    Judd, D.B.2    Watson, S.P.3    Hann, M.M.4
  • 51
    • 0033223647 scopus 로고    scopus 로고
    • Toward designing drug-like libraries: A novel computational approach for the prediction of drug feasibility of compounds
    • Wang, J. and Ramnarayan, K. Toward designing drug-like libraries: A novel computational approach for the prediction of drug feasibility of compounds. J. Comb. Chem. 1:524-533, 1999.
    • (1999) J. Comb. Chem. , vol.1 , pp. 524-533
    • Wang, J.1    Ramnarayan, K.2
  • 52
    • 0001376170 scopus 로고    scopus 로고
    • Potential drugs and nondrugs: Prediction and identification of important structural features
    • Wagener, M. and van Geerestein, V. J. Potential drugs and nondrugs: Prediction and identification of important structural features. J. Chem. Inf. Comput. Sci. 40:280-292, 2000.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 280-292
    • Wagener, M.1    van Geerestein, V.J.2
  • 53
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski, J. and 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
  • 54
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
    • Ajay, Walters, W. P., and Murcko, M. A. Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?. J. Med. Chem. 41:3314-3324, 1998.
    • (1998) J. Med. Chem. , vol.41 , pp. 3314-3324
    • Ajay1    Walters, W.P.2    Murcko, M.A.3
  • 55
    • 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, A. K., Viswanadhan, V. N., and Wendoloski, J. J. 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. 1:55-68, 1999.
    • (1999) J. Comb. Chem. , vol.1 , pp. 55-68
    • Ghose, A.K.1    Viswanadhan, V.N.2    Wendoloski, J.J.3
  • 56
    • 0034073605 scopus 로고    scopus 로고
    • Property distribution of drug-related chemical databses
    • Oprea, T. I. Property distribution of drug-related chemical databses. J. Comput.-Aided Mol. Des. 14:251-264, 2000.
    • (2000) J. Comput.-Aided Mol. Des. , vol.14 , pp. 251-264
    • Oprea, T.I.1
  • 57
    • 84958632244 scopus 로고    scopus 로고
    • Physico-chemical and biological factors that influence a drug's cellular permeability by passive diffusion
    • Conradi, R. A., Burton, P. S., and Borchardt, R. T. Physico-chemical and biological factors that influence a drug's cellular permeability by passive diffusion. Methods Prineiples Med. Chem. 4:233-252, 1996.
    • (1996) Methods Prineiples Med. Chem. , vol.4 , pp. 233-252
    • Conradi, R.A.1    Burton, P.S.2    Borchardt, R.T.3
  • 58
    • 0030296370 scopus 로고    scopus 로고
    • Review of theoretical passive drug absorption models: Historical background, recent developments and limitations
    • Camenisch, G., Folkers, and van de Waterbeemd, H. Review of theoretical passive drug absorption models: Historical background, recent developments and limitations. Pharm. Acta Helv. 71:309-327, 1996.
    • (1996) Pharm. Acta Helv. , vol.71 , pp. 309-327
    • Camenisch, G.1    Folkers2    van de Waterbeemd, H.3
  • 60
    • 0030296370 scopus 로고    scopus 로고
    • Review of theoretical passive drug absorption models: Historical background, recent developments and limitations
    • Camenisch, G., Folkers, G., and van de Waterbeemd, H. Review of theoretical passive drug absorption models: Historical background, recent developments and limitations. Pharm. Acta Helv. 71:309-327, 1996.
    • (1996) Pharm. Acta Helv. , vol.71 , pp. 309-327
    • Camenisch, G.1    Folkers, G.2    van de Waterbeemd, H.3
  • 61
    • 0030914681 scopus 로고    scopus 로고
    • Polar molecular surface properties predict the intestinal absorption of drugs in humans
    • Palm, K., Stenberg, P., Luthman, K., and Artursson, P. Polar molecular surface properties predict the intestinal absorption of drugs in humans. Pharm. Res. 14:568-571, 1997.
    • (1997) Pharm. Res. , vol.14 , pp. 568-571
    • Palm, K.1    Stenberg, P.2    Luthman, K.3    Artursson, P.4
  • 62
    • 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, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J. Pharm. Sci. 88:807-814, 1999.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 807-814
    • Clark, D.E.1
  • 63
    • 0032714220 scopus 로고    scopus 로고
    • Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    • Kelder, J., Grootenhuis, P. D. J., Bayada, D. M., Delbressine, L. P. C. , and Ploemen, J. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm. Res. 16:1514-1519, 1999.
    • (1999) Pharm. Res. , vol.16 , pp. 1514-1519
    • Kelder, J.1    Grootenhuis, P.D.J.2    Bayada, D.M.3    Delbressine, L.P.C.4    Ploemen, J.5
  • 64
    • 0032189375 scopus 로고    scopus 로고
    • Estimation of permeability by passive diffusion through Caco-2 cell monolayers using drugs' lipophilicity and molecular weight
    • Camenisch, G, Alsenz, J., van de Waterbeemd, H., and Folkers, G. Estimation of permeability by passive diffusion through Caco-2 cell monolayers using drugs' lipophilicity and molecular weight. Eur. J. Pharm. Sci. 6:313-319, 1998.
    • (1998) Eur. J. Pharm. Sci. , vol.6 , pp. 313-319
    • Camenisch, G.1    Alsenz, J.2    van de Waterbeemd, H.3    Folkers, G.4
  • 65
    • 0032190504 scopus 로고    scopus 로고
    • Shape of membrane permeabilitylipophilicity curves: Extension of theoretical models with an aqueous pore pathway
    • Camenisch, G., Folkers, G., and van de Waterbeemd, H. Shape of membrane permeabilitylipophilicity curves: Extension of theoretical models with an aqueous pore pathway. Eur. J. Pharm. Sci. 6:321-329, 1998.
    • (1998) Eur. J. Pharm. Sci. , vol.6 , pp. 321-329
    • Camenisch, G.1    Folkers, G.2    van de Waterbeemd, H.3
  • 67
    • 0014682986 scopus 로고
    • Molecular forces governing non-electrolyte permeation through cell membranes
    • Diamond, J. M. and Wright, E. M. Molecular forces governing non-electrolyte permeation through cell membranes. Proe. R. Soc. London, Ser. B 172:273-316, 1969.
    • (1969) Proe. R. Soc. London, Ser. B , vol.172 , pp. 273-316
    • Diamond, J.M.1    Wright, E.M.2
  • 69
    • 0031404654 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of Caco-2 cell permeability using molecular parametrization and PLS statistics
    • Norinder, U., Osterberg, T., and Artursson, P. Theoretical calculation and prediction of Caco-2 cell permeability using molecular parametrization and PLS statistics. Pharm. Res. 14:1786-1791, 1997.
    • (1997) Pharm. Res. , vol.14 , pp. 1786-1791
    • Norinder, U.1    Osterberg, T.2    Artursson, P.3
  • 70
    • 0032979004 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of intestinal absorption of drugs in humans using molecular parametrization and PLS statistics
    • Norinder, U., Osterberg, T, and Artursson, P. Theoretical calculation and prediction of intestinal absorption of drugs in humans using molecular parametrization and PLS statistics. Eur.J. Pharm. Sci. 8:49-56, 1999.
    • (1999) Eur. J. Pharm. Sci. , vol.8 , pp. 49-56
    • Norinder, U.1    Osterberg, T.2    Artursson, P.3
  • 71
    • 0032112107 scopus 로고    scopus 로고
    • Prediction of human intestinal absorption of drug compounds from molecular structure
    • Wessel, M. D., Jurs, P. C , Tolan, J. W., and Muskal, S. M. Prediction of human intestinal absorption of drug compounds from molecular structure. J. Chem. Inf. Comput. Sci. 38:726-735, 1998.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 726-735
    • Wessel, M.D.1    Jurs, P.C.2    Tolan, J.W.3    Muskal, S.M.4
  • 72
    • 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, N. M., Ax, F., Hallberg, A., Lennernas, H., and Karlen, A. Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach. J. Med. Chem. 41:4939-4949, 1998.
    • (1998) J. Med. Chem. , vol.41 , pp. 4939-4949
    • Winiwarter, S.1    Bonham, N.M.2    Ax, F.3    Hallberg, A.4    Lennernas, H.5    Karlen, A.6
  • 73
    • 0029782485 scopus 로고    scopus 로고
    • Carrier-mediated intestinal transport of drugs
    • Tsuji, A. and Tamai, I. Carrier-mediated intestinal transport of drugs. Pharm. Res. 13:963-977, 1996.
    • (1996) Pharm. Res. , vol.13 , pp. 963-977
    • Tsuji, A.1    Tamai, I.2
  • 74
    • 0030581089 scopus 로고    scopus 로고
    • The intestinal peptide carrier: A potential transport system for small peptide derived drugs
    • Walter, E., Kissel, T., and Amidon, G. L. The intestinal peptide carrier: A potential transport system for small peptide derived drugs. Adv. Drug Delivery Rev. 20:33-58, 1996.
    • (1996) Adv. Drug Delivery Rev. , vol.20 , pp. 33-58
    • Walter, E.1    Kissel, T.2    Amidon, G.L.3
  • 75
    • 0030581085 scopus 로고    scopus 로고
    • Use of the intestinal and hepatic bile acid transporters for drug delivery
    • Swaan, P. W., Szoka, E C, Jr., and Oie, S. Use of the intestinal and hepatic bile acid transporters for drug delivery. Adv. Drug Delivery Rev. 20:59-82, 1996.
    • (1996) Adv. Drug Delivery Rev. , vol.20 , pp. 59-82
    • Swaan, P.W.1    Szoka, E.C.2    Oie, S.3
  • 76
    • 0030946942 scopus 로고    scopus 로고
    • Molecular determinants of recognition for the intestinal peptide carrier
    • Swaan, P. W. and Tukker, J. J. Molecular determinants of recognition for the intestinal peptide carrier. J. Pharm. Sci. 86:596-602, 1997.
    • (1997) J. Pharm. Sci. , vol.86 , pp. 596-602
    • Swaan, P.W.1    Tukker, J.J.2
  • 78
    • 0031265897 scopus 로고    scopus 로고
    • Molecular modeling of the intestinal bile acid carrier: A comparative molecular field analysis study
    • Swaan, P. W., Szoka, E C., Jr., and Oie, S. Molecular modeling of the intestinal bile acid carrier: A comparative molecular field analysis study. J. Comput.-Aided Mol. Des. 11:581-588, 1997.
    • (1997) J. Comput.-Aided Mol. Des. , vol.11 , pp. 581-588
    • Swaan P.W1    Szoka, E.C.2    Oie, S.3
  • 79
    • 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. and Hirst, B. H. Intestinal secretion of drugs: The role of P-glycoprotein and related drug efflux systems in limiting oral drug absorption. Adv. Drug Delivery Rev. 25:129-157, 1997.
    • (1997) Adv. Drug Delivery Rev. , vol.25 , pp. 129-157
    • Hunter, J.1    Hirst, B.H.2
  • 80
    • 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
  • 81
    • 0032885452 scopus 로고    scopus 로고
    • Role of P-glycoprotein-mediated secretion in absorptive drug permeability: An approach using passive membrane permeability and affinity to P-glycoprotein
    • Doeppenschmitt, S., Spahn-Langguth, H., Regrdh, C. G., and Langguth, P. Role of P-glycoprotein-mediated secretion in absorptive drug permeability: An approach using passive membrane permeability and affinity to P-glycoprotein. J. Pharm. Sci. 88:1067-1072, 1999.
    • (1999) J. Pharm. Sci. , vol.88 , pp. 1067-1072
    • Doeppenschmitt, S.1    Spahn-Langguth, H.2    Regrdh, C.C.3    Langguth, P.4
  • 82
    • 0023546523 scopus 로고
    • Hydrophobicity and central nervous system agents: On the principle of minimal hydrophobicity in drug design
    • Hansch, C , Bjorkroth, J. P., and Leo, A. Hydrophobicity and central nervous system agents: On the principle of minimal hydrophobicity in drug design. J. Pharm. Sci. 76:683-686, 1987.
    • (1987) J. Pharm. Sci. , vol.76 , pp. 683-686
    • Hansch, C.1    Bjorkroth, J.P.2    Leo, A.3
  • 83
    • 0031959341 scopus 로고    scopus 로고
    • CNS drug design based in principles of blood-brain barrier transport
    • Pardridge, W. M. CNS drug design based in principles of blood-brain barrier transport. J.Neurochem. 70:1781-1792, 1998.
    • (1998) J. Neurochem. , vol.70 , pp. 1781-1792
    • Pardridge, W.M.1
  • 84
    • 0032804804 scopus 로고    scopus 로고
    • The design and molecular modeling of CNS drugs
    • George, A. The design and molecular modeling of CNS drugs. Curr. Opin. Drug Disc. Dev. 2:286-292, 1999.
    • (1999) Curr. Opin. Drug Disc. Dev. , vol.2 , pp. 286-292
    • George, A.1
  • 85
    • 0019124032 scopus 로고
    • Relationship of octanol/water partition coefficient and molecular weight to rat brain capillary permeability
    • Levin, V. Relationship of octanol/water partition coefficient and molecular weight to rat brain capillary permeability. J. Med. Chem. 23:682-684, 1980.
    • (1980) J. Med. Chem. , vol.23 , pp. 682-684
    • Levin, V.1
  • 87
    • 21144467893 scopus 로고
    • Hydrogen bonding capacity and brain penetration
    • van de Waterbeemd, H. and Kansy, M. Hydrogen bonding capacity and brain penetration. Chimia 46:299-303, 1992.
    • (1992) Chimia , vol.46 , pp. 299-303
    • van de Waterbeemd, H.1    Kansy, M.2
  • 88
    • 0028108085 scopus 로고
    • Hydrogen bonding Part 33. Factors that influence the distribution of solutes between blood and brain
    • Abraham, M. H., Chadha, H. S., and Mitchell, R. C. Hydrogen bonding. Part 33. Factors that influence the distribution of solutes between blood and brain. J. Pharm. Sci. 83:1257-1268, 1994.
    • (1994) J. Pharm. Sci. , vol.83 , pp. 1257-1268
    • Abraham, M.H.1    Chadha, H.S.2    Mitchell, R.C.3
  • 89
    • 0029610671 scopus 로고
    • Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients
    • Abraham, M. H., Chadha, H. S., and Mitchell, R. C. Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Design Disc. 13:123-131, 1995.
    • (1995) Drug Design Disc , vol.13 , pp. 123-131
    • Abraham, M.H.1    Chadha, H.S.2    Mitchell, R.C.3
  • 90
    • 0030462889 scopus 로고    scopus 로고
    • Computation of brain-blood partitioning of organic solutes via free energy calculations
    • Lombardo, E, Blake, J. F., and Curatolo, W. J. Computation of brain-blood partitioning of organic solutes via free energy calculations. J. Med. Chem. 39:4750-4755, 1996.
    • (1996) J. Med. Chem. , vol.39 , pp. 4750-4755
    • Lombardo, E.1    Blake, J.F.2    Curatolo, W.J.3
  • 91
    • 0031827249 scopus 로고    scopus 로고
    • Theoretical calculation and prediction of brainblood partitioning of organic solutes using molSurf parametrization and PLS statistics
    • Norinder, U., Sjoberg, P., and Osterberg, T. Theoretical calculation and prediction of brainblood partitioning of organic solutes using molSurf parametrization and PLS statistics. J.Pharm. Sci. 87:952-959, 1998.
    • (1998) J. Pharm. Sci. , vol.87 , pp. 952-959
    • Norinder, U.1    Sjoberg, P.2    Osterberg, T.3
  • 92
    • 0033088690 scopus 로고    scopus 로고
    • Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least squares (PLS) modeling
    • Luco, J. M. Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least squares (PLS) modeling. J. Chem. Inf. Comput. Sci. 39:396-404, 1999.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 396-404
    • Luco, J.M.1
  • 93
    • 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
  • 94
    • 0032714220 scopus 로고    scopus 로고
    • Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    • Kelder, J., Grootenhuis, P. D. J., Bayada, D. M., Delbressine, L. P. C., and Ploemen, J. Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm. Res. 16:1514-1519, 1999.
    • (1999) Pharm. Res. , vol.16 , pp. 1514-1519
    • Kelder, J.1    Grootenhuis, P.D.J.2    Bayada, D.M.3    Delbressine, L.P.C.4    Ploemen, J.5
  • 95
    • 0017481335 scopus 로고
    • Binding of drugs by albumin and plasma protein
    • Vallner, J. J. Binding of drugs by albumin and plasma protein. J. Pharm. Sci. 66:447-465, 1977.
    • (1977) J. Pharm. Sci. , vol.66 , pp. 447-465
    • Vallner, J.J.1
  • 96
    • 0023024309 scopus 로고
    • Drug distribution and binding
    • Oøie, S. Drug distribution and binding. J. Clin. Pharmacol. 26:586-5S6, 1986.
    • (1986) J. Clin. Pharmacol. , vol.26 , pp. 586-595
    • Oøie, S.1
  • 98
    • 0014269034 scopus 로고
    • Protein binding II. Binding of aromatic carboxylic acids to bovine serum albumin
    • Moriguchi, I. Protein binding II. Binding of aromatic carboxylic acids to bovine serum albumin. Chem. Pharm. Bull. 16:597-600, 1968.
    • (1968) Chem. Pharm. Bull. , vol.16 , pp. 597-600
    • Moriguchi, I.1
  • 99
    • 0016591445 scopus 로고
    • Values of steroids as an expression of their lipophilic character in structure-activity studies
    • Biagi, G. L., Barbaro, A. M., Gandolfi, O., Guerra, M. C., and Cantelli-Forti, G. R. Values of steroids as an expression of their lipophilic character in structure-activity studies. J. Med. Chem. 18:873-883, 1975.
    • (1975) J. Med. Chem. , vol.18 , pp. 873-883
    • Biagi, G.L.1    Barbaro, A.M.2    Gandolfi, O.3    Guerra, M.C.4    Cantelli-Forti, G.R.5
  • 100
    • 0017099526 scopus 로고
    • Plasma and tissue protein binding of drugs in pharmacokinetics
    • Jusko, W. J. and Gretch, M. Plasma and tissue protein binding of drugs in pharmacokinetics. Drug Metab. Rev. 5:43-140, 1976.
    • (1976) Drug Metab. Rev. , vol.5 , pp. 43-140
    • Jusko, W.J.1    Gretch, M.2
  • 101
    • 0019767720 scopus 로고
    • Quantitative structure-pharmacokinetic relationships and drug design
    • Seydel, J. K. and Schaper, K.-J. Quantitative structure-pharmacokinetic relationships and drug design. Pharmacol. Ther. 15:131-182, 1982.
    • (1982) Pharmacol. Ther. , vol.15 , pp. 131-182
    • Seydel, J.K.1    Schaper, K.-J.2
  • 102
    • 0018849308 scopus 로고
    • Prediction of the volume of distribution from in vitro data and use for estimating the absolute extent of absorption
    • Ritschel, W. A. and Hammer, G. V. Prediction of the volume of distribution from in vitro data and use for estimating the absolute extent of absorption. Int. J. Clin. Pharmacol., Ther. Toxicol. 18:298-314, 1980.
    • (1980) Int. J. Clin. Pharmacol., Ther. Toxicol. , vol.18 , pp. 298-314
    • Ritschel, W.A.1    Hammer, G.V.2
  • 103
    • 0020570160 scopus 로고
    • Structure-pharmacokinetic relationships among the barbiturates in the rat
    • Toon, S. and Rowland, M. Structure-pharmacokinetic relationships among the barbiturates in the rat. J. Pharmacol. Exp. Ther. 225:752-763, 1983.
    • (1983) J. Pharmacol. Exp. Ther. , vol.225 , pp. 752-763
    • Toon, S.1    Rowland, M.2
  • 105
    • 0028282481 scopus 로고
    • Quantitative structure-pharmacokinetic relationships for systemic drug distribution kinetics not confined to a congeneric series
    • Herman, R. A. and Veng-Pedersen, P. Quantitative structure-pharmacokinetic relationships for systemic drug distribution kinetics not confined to a congeneric series. J. Pharm. Sci. 83:423-428, 1994.
    • (1994) J. Pharm. Sci. , vol.83 , pp. 423-428
    • Herman, R.A.1    Veng-Pedersen, P.2
  • 106
    • 0028233191 scopus 로고
    • Noncongeneric structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Volume of distribution
    • Hirono, S., Nakagome, I., Hirano, H., Yoshii, F., and Moriguchi, I. Noncongeneric Structure-pharmacokinetic property correlation studies using fuzzy adaptive least-squares: Volume of distribution. Biol. Pharm. Bull. 17:686-690, 1994.
    • (1994) Biol. Pharm. Bull. , vol.17 , pp. 686-690
    • Hirono, S.1    Nakagome, I.2    Hirano, H.3    Yoshii, E.4    Moriguchi, I.5
  • 108
    • 0029102708 scopus 로고
    • The effect of lipophilicity on the protein binding and blood cell uptake of some acidic drugs
    • Lázníček, M. and Láznícková, A. The effect of lipophilicity on the protein binding and blood cell uptake of some acidic drugs. J. Pharm. Biomed. Anal. 13:823-828, 1995.
    • (1995) J. Pharm. Biomed. Anal. , vol.13 , pp. 823-828
    • Lázníček, M.1    Láznícková, A.2
  • 109
    • 0003853963 scopus 로고    scopus 로고
    • Physicochemical properties in drug metabolism and pharmacokinetics
    • (H. van de Waterbeemd, B. Testa, and G. Folkers, Eds.) Verlag Helvetica Chimica Acta Basel
    • Smith, D. R. Physicochemical properties in drug metabolism and pharmacokinetics. In Proceedings of the 11th European Symposium on Quantitative Structure-Activity Relationships (H. van de Waterbeemd, B. Testa, and G. Folkers, Eds.), pp. 267-276. Verlag Helvetica Chimica Acta, Basel, 1997.
    • (1997) Proceedings of the 11th European Symposium on Quantitative Structure-Activity Relationships , pp. 267-276
    • Smith, D.R.1
  • 110
    • 0030924503 scopus 로고    scopus 로고
    • Properties of cytochrome P450 isoenzymes and their substrates Part 1 Active site characteristics
    • Smith, D. A., Ackland, M. J., and Jones, B. C. Properties of cytochrome P450 isoenzymes and their substrates. Part 1: Active site characteristics. Drug Discovery Today 2:406-414, 1997.
    • (1997) Drug Discovery Today , vol.2 , pp. 406-414
    • Smith, D.A.1    Ackland, M.J.2    Jones, B.C.3
  • 111
    • 0030763355 scopus 로고    scopus 로고
    • Properties of cytochrome P450 isoenzymes and their substrates Part 2 Properties of cytochrome P450 substrates
    • Smith, D. A., Ackland, M. J., and Jones, B. C. Properties of cytochrome P450 isoenzymes and their substrates. Part 2: Properties of cytochrome P450 substrates. Drug Discovery Today 2:479-486, 1997.
    • (1997) Drug Discovery Today , vol.2 , pp. 479-486
    • Smith, D.A.1    Ackland, M.J.2    Jones, B.C.3
  • 112
    • 0002933847 scopus 로고    scopus 로고
    • Predicting drug-drug interactions in silico using pharmacophores: A paradigm for the next millenium
    • (O. F. Güner, Ed.)International University Line, La Jolla, CA
    • Ekins, S., Ring, B. J., Bravi, G., Wikel, J. H., and Wrighton, S. A. Predicting drug-drug interactions in silico using pharmacophores: A paradigm for the next millenium. In Pharmacophore Perception, Development, and Use in Drug Design (O. F. Güner, Ed.), pp. 269-299. International University Line, La Jolla, CA, 2000.
    • (2000) Pharmacophore Perception, Development, and Use in Drug Design , pp. 269-299
    • Ekins, S.1    Ring, B.J.2    Bravi, G.3    Wikel, J.H.4    Wrighton, S.A.5
  • 114
    • 0027314831 scopus 로고
    • Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: Molecular modeling and inhibition studies
    • Strobl, G. R., von Kruedener, S., Stöckigt, J., Guengerich, F. P., and Wolff, T. Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: Molecular modeling and inhibition studies. J. Med. Chem. 36:1136-1145, 1993.
    • (1993) J. Med. Chem. , vol.36 , pp. 1136-1145
    • Strobl, G.R.1    von Kruedener, S.2    Stockigt, J.3    Guengerich, F.P.4    Wolff, T.5
  • 115
    • 0032849040 scopus 로고    scopus 로고
    • Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors
    • Ekins, S., Bravi, G., Binkley, S., Gillespie, J. S., Ring, B. J., Wikel, J. H., and Wrighton, S. A. Three and four dimensional-quantitative structure activity relationship (3D/4D-QSAR) analyses of CYP2D6 inhibitors. Pharmacogenetics 9:477-489, 1999.
    • (1999) Pharmacogenetics , vol.9 , pp. 477-489
    • 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
  • 116
    • 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. J., Ackland, M. J., Home, V. A., Alex, A. A., and 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.J.1    Ackland, M.J.2    Home, V.A.3    Alex, A.A.4    Jones, B.C.5
  • 117
    • 0033533750 scopus 로고    scopus 로고
    • A novel approach to predicting P450 mediated drug metabolism CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6
    • de Groot, M. J., Ackland, M. J., Home, V. A., Alex, A. A., and Jones, B. C. A novel approach to predicting P450 mediated drug metabolism. CYP2D6 catalyzed N-dealkylation reactions and qualitative metabolite predictions using a combined protein and pharmacophore model for CYP2D6. J. Med. Chem. 42:4062-4070, 1999.
    • (1999) J. Med. Chem. , vol.42 , pp. 4062-4070
    • de Groot, M.J.1    Ackland, M.J.2    Home, V.A.3    Alex, A.A.4    Jones, B.C.5
  • 118
    • 0033011395 scopus 로고    scopus 로고
    • Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors
    • Ekins, S., Bravi, G., Binkley, S., Gillespie, J. S., Ring, B. J., Wikel, J. H., and Wrighton, S. A. Three- and four-dimensional quantitative structure activity relationship analyses of cytochrome P-450 3A4 inhibitors. J. Pharmacol. Exp. Ther. 290:429-438, 1999.
    • (1999) J. Pharmacol. Exp. Ther. , vol.290 , pp. 429-438
    • 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
  • 119
    • 0032822383 scopus 로고    scopus 로고
    • Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates
    • Ekins, S., Bravi, G., Wikel, J. H., and Wrighton, S. A. Three-dimensional-quantitative structure activity relationship analysis of cytochrome P-450 3A4 substrates. J. Pharmacol. Exp. Ther. 291:424-433, 1999.
    • (1999) J. Pharmacol. Exp. Ther. , vol.291 , pp. 424-433
    • Ekins, S.1    Bravi, G.2    Wikel, J.H.3    Wrighton, S.A.4
  • 122
    • 0030053733 scopus 로고    scopus 로고
    • Three-dimensional quantitative structure-activity relationship for inhibitors of cytochrome P4502C9
    • Jones, J. P., He, M., Trager, W. F., and Rettie, A. Three-dimensional quantitative structure-activity relationship for inhibitors of cytochrome P4502C9. Drug Metab. Dispos. 24:1-6, 1996.
    • (1996) Drug Metab. Dispos. , vol.24 , pp. 1-6
    • Jones, J.P.1    He, M.2    Trager, W.F.3    Rettie, A.4
  • 123
    • 0034721138 scopus 로고    scopus 로고
    • A refined 3-dimensional QSAR of cytochrome P450 2C9: Computational predictions of drug interactions
    • Rao, S., Aoyama, R., Schrag, M., Trager, W. F., Rettie, A., and Jones, J. P. A refined 3-dimensional QSAR of cytochrome P450 2C9: Computational predictions of drug interactions. J. Med. Chem. 43:2789-2796, 2000.
    • (2000) J. Med. Chem. , vol.43 , pp. 2789-2796
    • Rao, S.1    Aoyama, R.2    Schrag, M.3    Trager, W.F.4    Rettie, A.5    Jones, J.P.6
  • 124
    • 0026010397 scopus 로고
    • Quantitative structure-activity relationships of the metabolism of drugs by uridine diphosphonate glucuronosyltransferase
    • Kim, K. H. Quantitative structure-activity relationships of the metabolism of drugs by uridine diphosphonate glucuronosyltransferase. J. Pharm. Sci. 80:966-970, 1991.
    • (1991) J. Pharm. Sci. , vol.80 , pp. 966-970
    • Kim, K.H.1
  • 125
    • 0029617612 scopus 로고
    • Prediction of urinary sulphate and glucuronide conjugate excretion for substituted phenols in the rat using quantitative structure-metabolism relationships
    • Holmes, E., Sweatman, B. C., Bollard, M. E., Blackledge, C. A., Beddell, C. R., Wilson, I. D., Lindon, J. C., and Nicholson, J. K. Prediction of urinary sulphate and glucuronide conjugate excretion for substituted phenols in the rat using quantitative structure-metabolism relationships. Xenobiotica 25:1269-1281, 1995.
    • (1995) Xenobiotica , vol.25 , pp. 1269-1281
    • Holmes, E.1    Sweatman, B.C.2    Bollard, M.E.3    Blackledge, C.A.4    Beddell, C.R.5    Wilson, I.D.6    Lindon, J.C.7    Nicholson, J.K.8
  • 126
    • 0029863309 scopus 로고    scopus 로고
    • Quantitative structure-metabolism relationships for substituted benzoic acids in the rabbit: Prediction of urinary excretion of glycine and glucuronide conjugates
    • Cupid, B. C , Beddell, C. R., Lindon, J. C., Wilson, I. D., and Nicholson, J. K. Quantitative structure-metabolism relationships for substituted benzoic acids in the rabbit: Prediction of urinary excretion of glycine and glucuronide conjugates. Xenobiotica 26:157-176, 1996.
    • (1996) Xenobiotica , vol.26 , pp. 157-176
    • Cupid, B.C.1    Beddell, C.R.2    Lindon, J.C.3    Wilson, I.D.4    Nicholson, J.K.5
  • 127
    • 0032841730 scopus 로고    scopus 로고
    • Use and value of metabolism databases
    • Hawkins, D. R. Use and value of metabolism databases. Drug Discovery Today 4:466-471, 1999.
    • (1999) Drug Discovery Today , vol.4 , pp. 466-471
    • Hawkins, D.R.1
  • 128
    • 0028534521 scopus 로고
    • META. 1. A program for the evaluation of metabolic transformation of chemicals
    • Klopman, G., Dimayuga, M., and Talafous, J. META. 1. A program for the evaluation of metabolic transformation of chemicals. J. Chem. Inf. Comput. Sci. 34:1320-1325, 1994.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1320-1325
    • Klopman, G.1    Dimayuga, M.2    Talafous, J.3
  • 130
    • 0031089553 scopus 로고    scopus 로고
    • META 3. A genetic algorithm for metabolic transform priorities optimization
    • Klopman, G., Tu, M., and Talafous, J. META. 3. A genetic algorithm for metabolic transform priorities optimization. J. Chem. Inf. Comput. Sci. 37:329-334, 1997.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 329-334
    • Klopman, G.1    Tu, M.2    Talafous, J.3
  • 131
    • 0033423672 scopus 로고    scopus 로고
    • META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons
    • Klopman, G., Tu, M., and Fan, B. T. META. 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons. Theor. Chem. Acc. 102:33-38, 1999.
    • (1999) Theor. Chem. Acc. , vol.102 , pp. 33-38
    • Klopman, G.1    Tu, M.2    Fan, B.T.3
  • 133
    • 0015405449 scopus 로고
    • Species variations in the threshold molecular-weight factor for the biUary excretion of organic anions
    • Hirom, P. C , Millburn, P., Smith, R. L., and Williams, R. T. Species variations in the threshold molecular-weight factor for the biUary excretion of organic anions. Biochem. J. 129:1071-1077, 1972.
    • (1972) Biochem. J. , vol.129 , pp. 1071-1077
    • Hirom, P.C.1    Millburn, P.2    Smith, R.L.3    Williams, R.T.4
  • 134
    • 0022486920 scopus 로고
    • Relationship between lipophilic character and urinary excretion of nitroimidazoles and nitrothiazoles in rats
    • Cantelli-Forti, G., Guerra, M. C., Barbaro, A. M., Hrelia, R, Biagi, G. L., and Borea, R A. Relationship between lipophilic character and urinary excretion of nitroimidazoles and nitrothiazoles in rats. J. Med. Chem. 29:555-561, 1986.
    • (1986) J. Med. Chem. , vol.29 , pp. 555-561
    • Cantelli-Forti, G.1    Guerra, M.C.2    Barbaro, A.M.3    Hrelia, R.4    Biagi, G.L.5    Borea, R.A.6
  • 135
    • 0025314957 scopus 로고
    • Factors determining the relationship between renal and hepatic excretion of xenobiotics
    • Fleck, C. and Braunlich, H. Factors determining the relationship between renal and hepatic excretion of xenobiotics. Arzneim.-Forsch. 40:942-946, 1990.
    • (1990) Arzneim.-Forsch. , vol.40 , pp. 942-946
    • Fleck, C.1    Braunlich, H.2
  • 138
    • 0022578672 scopus 로고
    • Charge and lipophilicity govern the pharmacokinetics of glycopeptide antibiotics
    • Pitkin, D. H., Mico, B. A., Sitrin, R. D., and Nisbet, L. J. Charge and lipophilicity govern the pharmacokinetics of glycopeptide antibiotics. Antimicrob. Agents Chemother. 29:440-444, 1986.
    • (1986) Antimicrob. Agents Chemother. , vol.29 , pp. 440-444
    • Pitkin, D.H.1    Mico, B.A.2    Sitrin, R.D.3    Nisbet, L.J.4
  • 140
    • 0003493777 scopus 로고
    • Oliver & Boyd, London, 1925; The Design of Experiments. Oliver &c Boyd London
    • Fisher, R. A. Statistical Methods for Research Workers. Oliver & Boyd, London, 1925; The Design of Experiments. Oliver &c Boyd, London, 1935.
    • (1935) Statistical Methods for Research Workers
    • Fisher, R.A.1
  • 141
    • 0012058586 scopus 로고
    • Applying statistics to solving chemical problems
    • Hunter, J. S. Applying statistics to solving chemical problems. CHEMTECH 17:167-169, 1987.
    • (1987) CHEMTECH , vol.17 , pp. 167-169
    • Hunter, J.S.1
  • 142
    • 0033472598 scopus 로고    scopus 로고
    • One-factor-at-a-time versus designed experiments
    • Czitrom, V. One-factor-at-a-time versus designed experiments. Am. Statist. 53:126-131, 1999.
    • (1999) Am. Statist. , vol.53 , pp. 126-131
    • Czitrom, V.1
  • 144
    • 0030039619 scopus 로고    scopus 로고
    • The art and practice of structure-based drug design: A molecular modeling perspective
    • Bohacek, R. S., McMartin, C., and Guida, W.C. The art and practice of structure-based drug design: A molecular modeling perspective. Med. Res. Rev. 16:3-50, 1996.
    • (1996) Med. Res. Rev. , vol.16 , pp. 3-50
    • Bohacek, R.S.1    McMartin, C.2    Guida, W.C.3
  • 146
    • 77956109866 scopus 로고    scopus 로고
    • Drug discovery Filtering out failures early in the game
    • Brennan, M. Drug discovery. Filtering out failures early in the game. Chem. Eng. News 78(23):63-73, 2000.
    • (2000) Chem. Eng. News , vol.78 , Issue.23 , pp. 63-73
    • Brennan, M.1
  • 147
    • 0032087816 scopus 로고    scopus 로고
    • Computational methods in molecular diversity and combinatorial chemistry
    • Bures, M. G. and Martin, Y. C. Computational methods in molecular diversity and combinatorial chemistry. Curr. Opin. Chem. Biol. 2:376-380, 1998.
    • (1998) Curr. Opin. Chem. Biol. , vol.2 , pp. 376-380
    • Bures, M.G.1    Martin, Y.C.2
  • 148
    • 0000864593 scopus 로고    scopus 로고
    • Recent developments in molecular diversity Computational approaches to combinatorial chemistry
    • Spellmeyer, D. C. and Grootenhuis, P. D. J. Recent developments in molecular diversity. Computational approaches to combinatorial chemistry. Annu. Rep. Med. Chem. 34:287-296, 1999.
    • (1999) Annu. Rep. Med. Chem. , vol.34 , pp. 287-296
    • Spellmeyer, D.C.1    Grootenhuis, P.D.J.2
  • 151
    • 0030815955 scopus 로고    scopus 로고
    • Designing combinatorial library mixtures using a genetic algorithm
    • Brown, R. D. and Martin, Y. C. Designing combinatorial library mixtures using a genetic algorithm. J. Med. Chem. 40:2304-2313, 1997.
    • (1997) J. Med. Chem. , vol.40 , pp. 2304-2313
    • Brown, R.D.1    Martin, Y.C.2
  • 152
    • 0032600672 scopus 로고    scopus 로고
    • Beyond mere diversity: Tailoring combinatorial libraries for drug discovery
    • Martin, E. J. and Critchlow, R. E. Beyond mere diversity: Tailoring combinatorial libraries for drug discovery. J. Comb. Chem. 1:32-45, 1999.
    • (1999) J. Comb. Chem. , vol.1 , pp. 32-45
    • Martin, E.J.1    Critchlow, R.E.2
  • 153
    • 15844383852 scopus 로고    scopus 로고
    • Selecting combinatorial Hbraries to optimize diversity and physical properties
    • Gillet, V. J., Willett, P., Bradshaw, J., and Green, D. V. S. Selecting combinatorial Hbraries to optimize diversity and physical properties. J. Chem. Inf. Comput. Sci. 39:169-177, 1999.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 169-177
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3    Green, D.V.S.4
  • 154
    • 0033523890 scopus 로고    scopus 로고
    • LASSOO: A generalized directed diversity approach to the design and enrichment of chemical libraries
    • Koehler, R. T, Dixon, S. L., and Villar, H. O. LASSOO: A generalized directed diversity approach to the design and enrichment of chemical libraries. J. Med. Chem. 42:4695-4704, 1999.
    • (1999) J. Med. Chem. , vol.42 , pp. 4695-4704
    • Koehler, R.T.1    Dixon, S.L.2    Villar, H.O.3
  • 155
    • 0033630524 scopus 로고    scopus 로고
    • Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets
    • Jamois, E. A., Hassan, M., and Waldman, M. Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets. J. Chem. Inf. Comput. Sci. 40:63-70, 2000.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 63-70
    • Jamois, E.A.1    Hassan, M.2    Waldman, M.3
  • 156
    • 0000528756 scopus 로고    scopus 로고
    • The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
    • Gillet, V. J., Willett, P., and Bradshaw, J. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. J. Chem. Inf. Comput. Sci. 37:731-740, 1997.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 731-740
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 157
    • 0033518275 scopus 로고    scopus 로고
    • Designing libraries with CNS activity
    • Ajay, Bemis, G. W., and Murcko, M.A. Designing libraries with CNS activity. J. Med. Chem. 42:4942-4951, 1999.
    • (1999) J. Med. Chem. , vol.42 , pp. 4942-4951
    • Ajay1    Bemis, G.W.2    Murcko, M.A.3
  • 159
    • 0000819953 scopus 로고    scopus 로고
    • Enhancing the hit-to-lead properties of lead optimization libraries
    • Pickett, S. D., McLay, I. M., and Clark, D. E. Enhancing the hit-to-lead properties of lead optimization libraries. J. Chem. Inf. Comput. Sci. 40:263-272, 2000.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , pp. 263-272
    • Pickett, S.D.1    McLay, I.M.2    Clark, D.E.3
  • 160
    • 0034687231 scopus 로고    scopus 로고
    • Qualitative prediction of drug absorption using multivariate statistics Unpublished
    • Egan, W. J., Merz, K. M., and Baldwrin, J. J. Qualitative prediction of drug absorption using multivariate statistics. Unpublished. J. Med. Chem. 43:3867-3877, 2000.
    • (2000) J. Med. Chem. , vol.43 , pp. 3867-3877
    • Egan, W.J.1    Merz, K.M.2    Baldwrin, J.J.3
  • 161
    • 0032748568 scopus 로고    scopus 로고
    • The discovery-development interface has become the new interfacial phenomenon
    • Johnson, D. The discovery-development interface has become the new interfacial phenomenon. Drug Discovery Today 4:535-536, 1999.
    • (1999) Drug Discovery Today , vol.4 , pp. 535-536
    • Johnson, D.1
  • 163
    • 0033944890 scopus 로고    scopus 로고
    • Ultra-high throughput screen of two-million-member combinatorial compound collection in a miniaturized 1536-well format
    • Dunn, D., Orlowski, M., McCoy, R., Gastgeb, E., Appell, K., Ozgur, L., Webb, M., and Burbaum, J. Ultra-high throughput screen of two-million-member combinatorial compound collection in a miniaturized, 1536-well format. J. Biomol. Screening 5:177-187, 2000.
    • (2000) J. Biomol. Screening , vol.5 , pp. 177-187
    • Dunn, D.1    Orlowski, M.2    McCoy, R.3    Gastgeb, E.4    Appell, K.5    Ozgur, L.6    Webb, M.7    Burbaum, J.8
  • 164
    • 0025053937 scopus 로고
    • Design and synthesis of new fluorogenic HIV protease substrates based on resonance energy transfer
    • Wang, G. T., Matayoshi, E., Huffaker, J. E., and Krafft, G. A. Design and synthesis of new fluorogenic HIV protease substrates based on resonance energy transfer. Tetrahedron Lett. 31:6493-6496, 1991.
    • (1991) Tetrahedron Lett , vol.31 , pp. 6493-6496
    • Wang, G.T.1    Matayoshi, E.2    Huffaker, J.E.3    Krafft, G.A.4
  • 165
    • 0031873720 scopus 로고    scopus 로고
    • Miniaturization technologies in HTS: How fast, how small how soon?
    • Burbaum, J. J. Miniaturization technologies in HTS: How fast, how small how soon? Drug Discovery Today 3:313-322, 1998.
    • (1998) Drug Discovery Today , vol.3 , pp. 313-322
    • Burbaum, J.J.1
  • 167
    • 0034054001 scopus 로고    scopus 로고
    • Identification of a high-affinity antiphosphoserine antibody for the development of a homogeneous fluorescence polarization assay of protein kinase C
    • Wu, J., Yarwood, D. R., Pham, Q., and Sills, M. A. Identification of a high-affinity antiphosphoserine antibody for the development of a homogeneous fluorescence polarization assay of protein kinase C. J. Biomol. Screening 5:23-30, 2000.
    • (2000) J. Biomol. Screening , vol.5 , pp. 23-30
    • Wu, J.1    Yarwood, D.R.2    Pham, Q.3    Sills, M.A.4
  • 168
    • 0031553993 scopus 로고    scopus 로고
    • Measurement of specific protease activity utilizing fluorescence polarization
    • Levine, L. M., Michener, M. L., Toth, M. V., and Holwerda, B. C. Measurement of specific protease activity utilizing fluorescence polarization. Anal. Biochem. 247:83-88, 1997.
    • (1997) Anal. Biochem. , vol.247 , pp. 83-88
    • Levine, L.M.1    Michener, M.L.2    Toth, M.V.3    Holwerda, B.C.4
  • 169
    • 0033945739 scopus 로고    scopus 로고
    • Fluorescence polarization assays for high-throughput screening of G protein-coupled receptors
    • Banks, P., Gosselin, M., and Prystay, L., Fluorescence polarization assays for high-throughput screening of G protein-coupled receptors. J. Biomol. Screening 5:159-167, 2000.
    • (2000) J. Biomol. Screening , vol.5 , pp. 159-167
    • Banks, P.1    Gosselin, M.2    Prystay, L.3
  • 172
    • 33751157590 scopus 로고
    • A general method for molecular tagging of encoded combinatorial chemistry libraries
    • Nestler, H. P., Bartlett, P. A., and Still, W. C. A general method for molecular tagging of encoded combinatorial chemistry libraries. J. Org. Chem. 59:4723-4724, 1994.
    • (1994) J. Org. Chem. , vol.59 , pp. 4723-4724
    • Nestler, H.P.1    Bartlett, P.A.2    Still, W.C.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.