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Volumn 39, Issue 3, 1999, Pages 569-574

Pharmacophore fingerprinting. 1. Application to QSAR and focused library design

Author keywords

[No Author keywords available]

Indexed keywords

ESTRADIOL DERIVATIVE; ESTROGEN RECEPTOR; LIGAND;

EID: 0033127029     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci980159j     Document Type: Article
Times cited : (159)

References (30)
  • 1
    • 0005123846 scopus 로고
    • Automated chemical hypothesis generation and database searching with catalyst
    • Müller, K., Ed.; ESCOM Science Publishers B. V.: Leiden, The Netherlands
    • Sprague, P. W. Automated Chemical Hypothesis Generation and Database Searching with Catalyst. Perspectives in Drug Discovery and Design; Müller, K., Ed.; ESCOM Science Publishers B. V.: Leiden, The Netherlands, 1995; Vol. 3, pp 1-20.
    • (1995) Perspectives in Drug Discovery and Design , vol.3 , pp. 1-20
    • Sprague, P.W.1
  • 2
    • 0030137662 scopus 로고    scopus 로고
    • Identification of common functional configurations among molecules
    • Barnum, D.; Greene, J.; Smellie, A.; Sprague, P. Identification of Common Functional Configurations among Molecules. J. Chem. Inf. Comput. Sci. 1996, 36, 563-571.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 563-571
    • Barnum, D.1    Greene, J.2    Smellie, A.3    Sprague, P.4
  • 4
    • 85034127371 scopus 로고    scopus 로고
    • Molecular Simulations Inc., San Diego, CA
    • Molecular Simulations Inc., San Diego, CA.
  • 5
    • 85034129018 scopus 로고    scopus 로고
    • Chemical Design Ltd., Oxfordshire, U.K.
    • Chemical Design Ltd., Oxfordshire, U.K.
  • 6
    • 0029348572 scopus 로고
    • Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors
    • Good, A. C.; Kuntz, I. D. Investigating the extension of pairwise distance pharmacophore measures to triplet-based descriptors. J. Comput.-Aided Mol. Des. 1995, 9, 373.
    • (1995) J. Comput.-Aided Mol. Des. , vol.9 , pp. 373
    • Good, A.C.1    Kuntz, I.D.2
  • 7
    • 0000465937 scopus 로고    scopus 로고
    • Diversity profiling and design using 3D pharmacophores: Pharmacophore-derived queries (PDQ)
    • Pickett, S. D.; Mason, J. S.; McLay, I. M. Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ). J. Chem. Inf. Comput. Sci. 1996, 36, 1214-1223.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 1214-1223
    • Pickett, S.D.1    Mason, J.S.2    McLay, I.M.3
  • 9
    • 0032011516 scopus 로고    scopus 로고
    • DIVSEL and COMPLIB - Strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors
    • Pickett, S. D.; Luttmann, C.; Guerin, V.; Laoui, A.; James, E. DIVSEL and COMPLIB - Strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 144-150.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 144-150
    • Pickett, S.D.1    Luttmann, C.2    Guerin, V.3    Laoui, A.4    James, E.5
  • 10
    • 0000128084 scopus 로고    scopus 로고
    • Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors
    • Chen, X.; Rusinko, A.; Young, S. S. Recursive partitioning analysis of a large structure-activity data set using three-dimensional descriptors. J. Chem. Inf. Comput. Sci. 1998, 38, 1054-1062.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 1054-1062
    • Chen, X.1    Rusinko, A.2    Young, S.S.3
  • 11
    • 31444452744 scopus 로고
    • Automatic generation of 3D-atomic coordinates for organic molecules
    • Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules. Tetrahedron Comput. Methodol. 1990, 3, 537-547.
    • (1990) Tetrahedron Comput. Methodol. , vol.3 , pp. 537-547
    • Gasteiger, J.1    Rudolph, C.2    Sadowski, J.3
  • 12
    • 0028466540 scopus 로고
    • Comparison of automatic three-dimensional model builders using 639 x-ray structures
    • Sadowski, J.; Gasteiger, J.; Klebe, G. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures. J. Chem. Inf. Comput. Sci. 1994, 34, 1000-1008.
    • (1994) J. Chem. Inf. Comput. Sci. , vol.34 , pp. 1000-1008
    • Sadowski, J.1    Gasteiger, J.2    Klebe, G.3
  • 13
    • 0039486927 scopus 로고
    • A chemical structure storage and search system developed at Du Pont
    • Gluck, D. J. A chemical structure storage and search system developed at Du Pont. J. Chem. Doc. 1965, 5, 43-51.
    • (1965) J. Chem. Doc. , vol.5 , pp. 43-51
    • Gluck, D.J.1
  • 14
    • 0022095776 scopus 로고
    • Animating rotation with quaternion curves
    • Shoemake, K. Animating rotation with quaternion curves. SIGGRAPH 1985, 19, 245-254.
    • (1985) SIGGRAPH , vol.19 , pp. 245-254
    • Shoemake, K.1
  • 15
    • 85034128582 scopus 로고    scopus 로고
    • MDL Information Systems, Inc., San Leandro, CA
    • MDL Information Systems, Inc., San Leandro, CA.
  • 16
    • 0000892020 scopus 로고    scopus 로고
    • Clustering of large databases of compounds: Using the MDL "keys" as structural descriptors
    • McGregor, M. J.; Pallai, P. V. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors. J. Chem. Inf. Comput. Sci. 1997, 37, 443-448.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 443-448
    • McGregor, M.J.1    Pallai, P.V.2
  • 17
    • 0042292781 scopus 로고
    • Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin sulfonate
    • Lindberg, W.; Persson, J.-A.; Wold, S. Partial least-squares method for spectrofluorimetric analysis of mixtures of humic acid and lignin sulfonate. Anal. Chem. 1983, 55, 643-648.
    • (1983) Anal. Chem. , vol.55 , pp. 643-648
    • Lindberg, W.1    Persson, J.-A.2    Wold, S.3
  • 18
    • 11144325691 scopus 로고
    • Partial least-squares regression: A tutorial
    • Geladi, P.; Kowalski, B. R. Partial least-squares regression: A tutorial. Anal. Chim. Acta 1986, 185, 1-17.
    • (1986) Anal. Chim. Acta , vol.185 , pp. 1-17
    • Geladi, P.1    Kowalski, B.R.2
  • 19
    • 0003122173 scopus 로고    scopus 로고
    • Partial least squares projections to latent structures (PLS) in chemistry
    • John Wiley & Sons: New York
    • Wold, S.; Sjöström, M.; Eriksson, L. Partial least squares projections to latent structures (PLS) in chemistry. Encyclopedia of Computational Chemistry; John Wiley & Sons: New York, 1998; pp 2006-2021.
    • (1998) Encyclopedia of Computational Chemistry , pp. 2006-2021
    • Wold, S.1    Sjöström, M.2    Eriksson, L.3
  • 20
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer, R. D., III; 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, 5959-5967.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 5959-5967
    • Cramer R.D. III1    Patterson, D.E.2    Bunce, J.D.3
  • 22
    • 0031410762 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: Predictions across species
    • Tong, W.; Perkins, R.; Strelitz, R.; Collantes, E. R.; Keenan, S.; Welsh, W. J.; Branham, W. S.; Sheehan, D. M. Quantitative structure-activity relationships (QSARs) for estrogen binding to the estrogen receptor: Predictions across species. Environ. Health Perspect. 1997, 105, 1116-1124.
    • (1997) Environ. Health Perspect , vol.105 , pp. 1116-1124
    • Tong, W.1    Perkins, R.2    Strelitz, R.3    Collantes, E.R.4    Keenan, S.5    Welsh, W.J.6    Branham, W.S.7    Sheehan, D.M.8
  • 23
    • 0030795434 scopus 로고    scopus 로고
    • QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes
    • Tong, W.; Perkins, R.; Xing, L.; Welsh, W. J.; Sheehan, D. M. QSAR models for binding of estrogenic compounds to estrogen receptor α and β subtypes. Endocrinology 1997, 138, 4022-4025.
    • (1997) Endocrinology , vol.138 , pp. 4022-4025
    • Tong, W.1    Perkins, R.2    Xing, L.3    Welsh, W.J.4    Sheehan, D.M.5
  • 24
    • 0029086592 scopus 로고    scopus 로고
    • Examination of the estrogen receptor binding affinities of polychlorinated hydroxybiphenyls using three-dimensional quantitative structure-activity relationships
    • Waller, C. L.; Minor, D. L.; Mckinney, J. D. Examination of the estrogen receptor binding affinities of polychlorinated hydroxybiphenyls using three-dimensional quantitative structure-activity relationships. Environ. Health Perspect. 1996, 103, 702-707.
    • (1996) Environ. Health Perspect , vol.103 , pp. 702-707
    • Waller, C.L.1    Minor, D.L.2    McKinney, J.D.3
  • 25
    • 0029852782 scopus 로고    scopus 로고
    • Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor binding affinity: An assessment of conformer flexibility
    • Bradbury, S. P.; Mekenyan, O. G.; Ankley, G. T. Quantitative structure-activity relationships for polychlorinated hydroxybiphenyl estrogen receptor binding affinity: An assessment of conformer flexibility. Environ. Toxicol. Chem. 1996, 15, 1945-1954.
    • (1996) Environ. Toxicol. Chem. , vol.15 , pp. 1945-1954
    • Bradbury, S.P.1    Mekenyan, O.G.2    Ankley, G.T.3
  • 26
    • 0028063420 scopus 로고
    • Quantitative structure-activity relationships/comparative molecular field analysis (QSAR/ CoMFA) for receptor-binding properties of halogenated estradiol derivatives
    • Gantchev, T. G.; Ali, H.; van Lier, J. E. Quantitative Structure-Activity Relationships/Comparative Molecular Field Analysis (QSAR/ CoMFA) for Receptor-Binding Properties of Halogenated Estradiol Derivatives. J. Med. Chem. 1994, 37, 4164-4176.
    • (1994) J. Med. Chem. , vol.37 , pp. 4164-4176
    • Gantchev, T.G.1    Ali, H.2    Van Lier, J.E.3
  • 28
    • 0032109698 scopus 로고    scopus 로고
    • Evaluation of quantitative structure-activity relationship methods for large-scale prediction of chemicals binding to estrogen receptor
    • Tong, W.; Lowis, D. R.; Perkins, R.; Chen, Y.; Welsh, W. J.; Goddette, D. W.; Heritage, T. W.; Sheehan, D. M. Evaluation of Quantitative Structure-Activity Relationship Methods for Large-Scale Prediction of Chemicals Binding to Estrogen Receptor. J. Chem. Inf. Comput. Sci. 1998, 38, 669-677.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 669-677
    • Tong, W.1    Lowis, D.R.2    Perkins, R.3    Chen, Y.4    Welsh, W.J.5    Goddette, D.W.6    Heritage, T.W.7    Sheehan, D.M.8
  • 30


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.