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Volumn 39, Issue 1, 1999, Pages 21-27

Application of nearest-neighbor and cluster analyses in pharmaceutical lead discovery

Author keywords

[No Author keywords available]

Indexed keywords

ANTIINFECTIVE AGENT;

EID: 0032619115     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci9801015     Document Type: Article
Times cited : (59)

References (11)
  • 1
    • 15844372196 scopus 로고    scopus 로고
    • Laboratory of Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin: Austin, TX 78712
    • DiverseSolutions User's Manual, Version 1.2.1; Laboratory of Molecular Graphics and Theoretical Modeling, College of Pharmacy, University of Texas at Austin: Austin, TX 78712.
    • DiverseSolutions User's Manual, Version 1.2.1
  • 3
    • 0003476930 scopus 로고    scopus 로고
    • Kubinyi, H., Martin, Y., Folkers, G., Eds.; Kluwer Academic: Dordrecht, Netherlands
    • Pearlman, R. S.; Smith, K. M. In 3D-QSAR and Drug Design: Recent Advances; Kubinyi, H., Martin, Y., Folkers, G., Eds.; Kluwer Academic: Dordrecht, Netherlands, 1997; pp 339-353.
    • (1997) 3D-QSAR and Drug Design: Recent Advances , pp. 339-353
    • Pearlman, R.S.1    Smith, K.M.2
  • 4
    • 85034539338 scopus 로고    scopus 로고
    • personal communication.
    • Pearlman, R. S., personal communication. The chemistry space was based on the examination of databases of 100 000-250 000 structures of druglike molecules. The BCUT metrics that formed the chemistry space definition were calculated using DiverseSelector (version 1.0.3) and included the following specific metrics: bcut_gastchrg_burden_0.01_R_H.bmf, bcut_gastchrg_burden_0.01_R_L.bmf, bcut_haccept_burden_l 0.00_R_H.bmf, bcut_hdonor_burden_0.10_R_H.bmf, bcut_tabpolar_burden_0.01_R_H.bmf, and bcut_tabpolar_burden_1.00_R_L.bmf.
    • Pearlman, R.S.1
  • 8
    • 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, 3049-3059.
    • (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
  • 9
    • 0002647926 scopus 로고    scopus 로고
    • Rapid quantification of molecular diversity for selective database
    • Turner, D. B.; Tyrrell, S. M.; Willette, P. Rapid Quantification of Molecular Diversity for Selective Database. J. Chem. Inf. Comput. Sci. 1997, 37, 18-22.
    • (1997) J. Chem. Inf. Comput. Sci. , vol.37 , pp. 18-22
    • Turner, D.B.1    Tyrrell, S.M.2    Willette, P.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.