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Volumn 46, Issue 1, 2006, Pages 180-192

Molecular transformations as a way of finding and exploiting consistent local QSAR

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DESCRIBING FUNCTIONS; MATHEMATICAL TRANSFORMATIONS; SET THEORY; VECTOR QUANTIZATION;

EID: 33244456816     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0503208     Document Type: Conference Paper
Times cited : (81)

References (12)
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    • (1985) J. Chem. Inf. Comput. Sci. , vol.25 , pp. 64-73
    • Carhart, R.E.1    Smith, D.H.2
  • 2
    • 0003076470 scopus 로고
    • Topological torsion: A new molecular descriptor for SAR applications, comparison with other descriptors
    • Nilakantan, R.; Bauman, N.; Dixon, J. S.; Venkataraghavan, R. Topological torsion: a new molecular descriptor for SAR applications, comparison with other descriptors. J. Chem. Inf. Comput. Sci. 1987, 27, 82-85.
    • (1987) J. Chem. Inf. Comput. Sci. , vol.27 , pp. 82-85
    • Nilakantan, R.1    Bauman, N.2    Dixon, J.S.3    Venkataraghavan, R.4
  • 3
    • 0000446756 scopus 로고    scopus 로고
    • A method for visualizing recurrent topological substructures in sets of active molecules
    • Sheridan, R. P.; Miller, M. D. A method for visualizing recurrent topological substructures in sets of active molecules. J. Chem. Inf. Comput. Sci. 1998, 38, 915-924.
    • (1998) J. Chem. Inf. Comput. Sci. , vol.38 , pp. 915-924
    • Sheridan, R.P.1    Miller, M.D.2
  • 4
    • 0036025428 scopus 로고    scopus 로고
    • The most common chemical replacements in drug-like compounds
    • Sheridan, R. P. The most common chemical replacements in drug-like compounds. J. Chem. Inf. Comput. Sci. 2002, 42, 103-108.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 103-108
    • Sheridan, R.P.1
  • 5
    • 0032671931 scopus 로고    scopus 로고
    • Unsupervised database clustering based on Daylight's fingerprint and Tanimoto similarity: A fast and automated way to cluster small and large data sets
    • Butina, D. Unsupervised database clustering based on Daylight's fingerprint and Tanimoto similarity: a fast and automated way to cluster small and large data sets. J. Chem. Inf. Comput. Sci. 1999, 39, 747-750.
    • (1999) J. Chem. Inf. Comput. Sci. , vol.39 , pp. 747-750
    • Butina, D.1
  • 7
    • 6044244849 scopus 로고    scopus 로고
    • A comparison of methods for modeling quantitative structure - Activity relationships
    • Sutherland, J. J.; O'Brien, L. A.; Weaver, D. F. A comparison of methods for modeling quantitative structure - activity relationships. J Med. Chem. 2004, 47, 5541-5554.
    • (2004) J Med. Chem. , vol.47 , pp. 5541-5554
    • Sutherland, J.J.1    O'Brien, L.A.2    Weaver, D.F.3
  • 8
    • 0028454829 scopus 로고
    • Extending the trend vector: The trend matrix and sample-based partial least squares
    • Sheridan, R. P.; Nachbar, R. B.; Bush, B. L. Extending the trend vector: the trend matrix and sample-based partial least squares. J. Comput.-Aided Mol. Des. 1994, 8, 323-340.
    • (1994) J. Comput.-aided Mol. Des. , vol.8 , pp. 323-340
    • Sheridan, R.P.1    Nachbar, R.B.2    Bush, B.L.3
  • 9
    • 84858542728 scopus 로고    scopus 로고
    • pls.pcr Package in R by Ron Wehrenshttp://cran.r-project.org/src/contrib/ Descriptions/pls.pcr.html.
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    • LIBSVM by Chih-Chung Chang and Chin-Jen Lin http://www.csie.ntu.edu.tw/ ~cjlin/libsvm/.
  • 12
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    • A general method for exploiting QSAR models in lead optimization
    • Lewis, R. A. A general method for exploiting QSAR models in lead optimization. J. Med. Chem. 2005, 48, 1638-1648.
    • (2005) J. Med. Chem. , vol.48 , pp. 1638-1648
    • Lewis, R.A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.