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Volumn 24, Issue 2, 1999, Pages 177-190

Addressing the problem of molecular diversity

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; BIODIVERSITY; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CROP; DRUG INDUSTRY; NONHUMAN; PHYSICAL CHEMISTRY; PHYTOCHEMISTRY; REVIEW;

EID: 0032934948     PISSN: 03778282     EISSN: None     Source Type: Journal    
DOI: 10.1358/dof.1999.024.02.858618     Document Type: Review
Times cited : (10)

References (51)
  • 1
    • 0028243847 scopus 로고
    • Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries
    • Gallop, M.A., Barrett, R.W., Dower, W.J., Fodor, S.P.A., Gordon, E.M. Applications of combinatorial technologies to drug discovery. 1. Background and peptide combinatorial libraries. J Med Chem 1994, 37: 1233-51.
    • (1994) J Med Chem , vol.37 , pp. 1233-1251
    • Gallop, M.A.1    Barrett, R.W.2    Dower, W.J.3    Fodor, S.P.A.4    Gordon, E.M.5
  • 3
    • 0030864892 scopus 로고    scopus 로고
    • Combinatorial compound libraries for enhanced drug discovery approaches
    • Felder, E., Poppinger, D. Combinatorial compound libraries for enhanced drug discovery approaches. Adv Drug Res 1997, 30: 111-99.
    • (1997) Adv Drug Res , vol.30 , pp. 111-199
    • Felder, E.1    Poppinger, D.2
  • 5
    • 0023965741 scopus 로고
    • SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
    • Weininger, D. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comput Sci 1988, 28: 31-6.
    • (1988) J Chem Inf Comput Sci , vol.28 , pp. 31-36
    • Weininger, D.1
  • 6
    • 0344312212 scopus 로고    scopus 로고
    • ChemBridge Corporation website
    • ChemBridge Corporation website: http://www.chem bridge.com/.
  • 7
    • 0345606758 scopus 로고    scopus 로고
    • SPECS and BioSPECS
    • SPECS and BioSPECS: http://www.specs.net/.
  • 8
    • 0345174670 scopus 로고    scopus 로고
    • Sigma-Aldrich Library of Rare Chemicals
    • Sigma-Aldrich Library of Rare Chemicals: http://www.sigma. sial.com/aldrich/rare_chemicals/.
  • 11
    • 0030534012 scopus 로고    scopus 로고
    • Three-dimensional structure database searches
    • K.B. Lipkowitz, D.B. Boyd (Eds.). VCH: New York
    • Good, A.C., Mason, J.S. Three-dimensional structure database searches. In: Reviews in Computational Chemistry, Vol. 7. K.B. Lipkowitz, D.B. Boyd (Eds.). VCH: New York 1996, 67-117.
    • (1996) Reviews in Computational Chemistry , vol.7 , pp. 67-117
    • Good, A.C.1    Mason, J.S.2
  • 12
    • 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., Ferguson, A.M. Bioisosterism as a molecular diversity descriptor: Steric fields of single "topomeric" conformers. J Med Chem 1996, 39: 3060-9.
    • (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
  • 14
    • 0031890819 scopus 로고    scopus 로고
    • Validated descriptors for diversity measurements and optimization
    • Martin, Y.C., Bures, M.G., Brown, R.D. Validated descriptors for diversity measurements and optimization. Pharm Pharmacol Commun 1998, 4: 147-52.
    • (1998) Pharm Pharmacol Commun , vol.4 , pp. 147-152
    • Martin, Y.C.1    Bures, M.G.2    Brown, R.D.3
  • 15
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
    • Patterson, D.E., Cramer, R.D., Ferguson, A.M., Clark, R.D., Weinberger, L.E. Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors. J Med Chem 1996, 39: 3049-59.
    • (1996) J Med Chem , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 17
    • 0344312210 scopus 로고    scopus 로고
    • MACCS-II
    • Ltd.: San Leandro, CA, USA
    • MACCS-II. Molecular Design, Ltd.: San Leandro, CA, USA.
    • Molecular Design
  • 18
    • 0344312209 scopus 로고    scopus 로고
    • note
    • Tripos Associates, 1699 S. Hanley Road, Suite 303, St. Louis, MO 63144, USA.
  • 19
    • 0022620276 scopus 로고
    • A comparison of some measures for the determination of inter-molecular structural similarity: Measures of intermolecular structural similarity
    • Willett, P., Winterman, V. A comparison of some measures for the determination of inter-molecular structural similarity: Measures of intermolecular structural similarity. Quant Struct-Act Relatsh 1986, 5: 18-25.
    • (1986) Quant Struct-Act Relatsh , vol.5 , pp. 18-25
    • Willett, P.1    Winterman, V.2
  • 20
    • 0005757079 scopus 로고
    • Combinatorial chemistry library design using pharmacophore diversity
    • July
    • Davies, K., Briant, C. Combinatorial chemistry library design using pharmacophore diversity. Network Science (http//www.awod.com), July 1995.
    • (1995) Network Science
    • Davies, K.1    Briant, C.2
  • 24
    • 0028953765 scopus 로고
    • Measuring diversity: Experimental design of combinatorial libraries for drug discovery
    • Martin, E.J., Blaney, J.M., Siani, M.A., Spelimeyer, D.C., Wong, A.K., Moos W.H. Measuring diversity: Experimental design of combinatorial libraries for drug discovery. J Med Chem 1995, 38: 1431-6.
    • (1995) J Med Chem , vol.38 , pp. 1431-1436
    • Martin, E.J.1    Blaney, J.M.2    Siani, M.A.3    Spelimeyer, D.C.4    Wong, A.K.5    Moos, W.H.6
  • 25
    • 0000528756 scopus 로고    scopus 로고
    • The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries
    • Gillet, V.J., Willett, P., Bradshaw, J. The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries. J Chem Inf Comput Sci 1997, 37: 731-40.
    • (1997) J Chem Inf Comput Sci , vol.37 , pp. 731-740
    • Gillet, V.J.1    Willett, P.2    Bradshaw, J.3
  • 27
    • 33845379303 scopus 로고
    • Atom pairs as molecular features in structure-activity studies: Definition and applications
    • Carhart, R.E., Smith, D.H., Ventkatataraghavan, R. Atom pairs as molecular features in structure-activity studies: Definition and applications. J Chem Inf Comput Sci 1985, 25: 64-73.
    • (1985) J Chem Inf Comput Sci , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2    Ventkatataraghavan, R.3
  • 28
    • 0345174665 scopus 로고
    • Use of similarity analysis to reduce large molecular libraries (inhouse, combinatorial or commercial) to smaller sets of representative molecules
    • Oct 30-31, London
    • Moreau, G. Use of similarity analysis to reduce large molecular libraries (inhouse, combinatorial or commercial) to smaller sets of representative molecules. Synthetic Chemical Libraries in Drug Discovery (Oct 30-31, London) 1995.
    • (1995) Synthetic Chemical Libraries in Drug Discovery
    • Moreau, G.1
  • 30
    • 0024716284 scopus 로고
    • Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships
    • Viswanadhan, V.N., Revankar, G.R., Robins, R.K. Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. J Chem Inf Comput Sci 1989, 29: 163-72.
    • (1989) J Chem Inf Comput Sci , vol.29 , pp. 163-172
    • Viswanadhan, V.N.1    Revankar, G.R.2    Robins, R.K.3
  • 31
    • 0022889696 scopus 로고
    • A method for calculation of the aqueous solubility of organic compounds by using new fragment solubility constants
    • Wakita, K., Yoshimoto, M., Miyamato, S., Watanabe, H. A method for calculation of the aqueous solubility of organic compounds by using new fragment solubility constants. Chem Pharm Bull 1986, 34: 4663-81.
    • (1986) Chem Pharm Bull , vol.34 , pp. 4663-4681
    • Wakita, K.1    Yoshimoto, M.2    Miyamato, S.3    Watanabe, H.4
  • 32
    • 0004193648 scopus 로고
    • Fujitsu Ltd., Tokyo, Japan, available from Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN, USA
    • Stewart, J.J.P. MOPAC 93. Fujitsu Ltd., Tokyo, Japan, 1993, available from Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN, USA.
    • (1993) MOPAC 93
    • Stewart, J.J.P.1
  • 33
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer, R.D., Patterson, D.E., Bunce, J.D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988, 110: 5959-67.
    • (1988) J Am Chem Soc , vol.110 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 35
    • 0021529312 scopus 로고
    • Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules
    • Klopman, G. Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules. J Am Chem Soc 1984, 106: 7315-21.
    • (1984) J Am Chem Soc , vol.106 , pp. 7315-7321
    • Klopman, G.1
  • 37
    • 0030755884 scopus 로고    scopus 로고
    • The first US National Toxicology Program exercise on the prediction of rodent carcinogenicity: Definitive results
    • Benigni, R. The first US National Toxicology Program exercise on the prediction of rodent carcinogenicity: Definitive results. Mutat Res 1997, 387: 35-45.
    • (1997) Mutat Res , vol.387 , pp. 35-45
    • Benigni, R.1
  • 38
    • 84987100711 scopus 로고
    • Crossvalidation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies
    • Erratum 1988, 7: 91
    • Cramer, R.D., Bunce, J.D., Patterson, D.E., Frank, I.E. Crossvalidation, bootstrapping, and partial least squares compared with multiple regression in conventional QSAR studies. Quant Struct-Act Relatsh 1988, 7: 18-25. Erratum 1988, 7: 91.
    • (1988) Quant Struct-Act Relatsh , vol.7 , pp. 18-25
    • Cramer, R.D.1    Bunce, J.D.2    Patterson, D.E.3    Frank, I.E.4
  • 39
    • 0000058893 scopus 로고
    • Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm
    • Weber, L., Wallbaum, S., Broger, C., Gubernator, K. Optimization of the biological activity of combinatorial compound libraries by a genetic algorithm. Angew Chem 1995, 107: 2452-4.
    • (1995) Angew Chem , vol.107 , pp. 2452-2454
    • Weber, L.1    Wallbaum, S.2    Broger, C.3    Gubernator, K.4
  • 40
    • 0029878670 scopus 로고
    • Application of genetic algorithms to combinatorial synthesis: A computational approach to lead identification and lead optimization
    • Singh, J., Ator, M.A., Jaeger, E.P. et al. Application of genetic algorithms to combinatorial synthesis: A computational approach to lead identification and lead optimization. J Am Chem Soc 1995, 118: 1669-76.
    • (1995) J Am Chem Soc , vol.118 , pp. 1669-1676
    • Singh, J.1    Ator, M.A.2    Jaeger, E.P.3
  • 42
    • 0344312204 scopus 로고    scopus 로고
    • New leads by selective screening of compounds from large databases
    • Apr 13-17, San Francisco Abst CINF-067
    • Gobbi, A., Poppinger, D. New leads by selective screening of compounds from large databases. 213th ACS Natl Meet (Apr 13-17, San Francisco) 1997, Abst CINF-067.
    • (1997) 213th ACS Natl Meet
    • Gobbi, A.1    Poppinger, D.2
  • 44
    • 0032403276 scopus 로고    scopus 로고
    • Genetic optimization of combinatorial libraries
    • Gobbi, A., Poppinger, D. Genetic optimization of combinatorial libraries Biotechnol Bioeng 1998, 61: 47-53.
    • (1998) Biotechnol Bioeng , vol.61 , pp. 47-53
    • Gobbi, A.1    Poppinger, D.2
  • 45
    • 0001731705 scopus 로고
    • HOSE - A novel substructure code
    • Bremser, W. HOSE - A novel substructure code. Anal Chim Acta 1978, 103: 355-65.
    • (1978) Anal Chim Acta , vol.103 , pp. 355-365
    • Bremser, W.1
  • 46
    • 5244364312 scopus 로고    scopus 로고
    • The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
    • Brown, R.D., Martin, Y.C. The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding. J Chem Inf Comput Sci 1997, 37: 1-9.
    • (1997) J Chem Inf Comput Sci , vol.37 , pp. 1-9
    • Brown, R.D.1    Martin, Y.C.2
  • 47
    • 0031035181 scopus 로고    scopus 로고
    • An information-intensive approach to the molecular pharmacology of cancer
    • Weinstein, J.N., Myers, T.G., O'Connor, P.M. et al. An information-intensive approach to the molecular pharmacology of cancer. Science 1997, 275: 343-49. See also NCI database, http://epnws1.ncifcrf.gov:2345/.
    • (1997) Science , vol.275 , pp. 343-349
    • Weinstein, J.N.1    Myers, T.G.2    O'Connor, P.M.3
  • 49
  • 50
    • 0000490166 scopus 로고
    • From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders
    • Sadowski, J., Gasteiger, J. From atoms and bonds to three-dimensional atomic coordinates: Automatic model builders. Chem Rev 1993, 93: 2567-81.
    • (1993) Chem Rev , vol.93 , pp. 2567-2581
    • Sadowski, J.1    Gasteiger, J.2
  • 51
    • 0347874842 scopus 로고    scopus 로고
    • WWW-based chemical information system
    • See also P. Ertl
    • Ertl, P., Jacob, O. WWW-based chemical information system. THEOCHEM 1997, 419: 113-20. See also P. Ertl, http://www. elsevier.com/homepage/saa/eccc3/paper6.
    • (1997) THEOCHEM , vol.419 , pp. 113-120
    • Ertl, P.1    Jacob, O.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.