메뉴 건너뛰기




Volumn 45, Issue 3, 2005, Pages 657-672

Distribution-based descriptors of the molecular shape

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CHROMATOGRAPHY; DATA MINING; DRUG PRODUCTS; ELECTROSTATICS; NANOSTRUCTURED MATERIALS;

EID: 20444430078     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci0500051     Document Type: Article
Times cited : (23)

References (59)
  • 2
    • 20444369629 scopus 로고    scopus 로고
    • Bultinck, P., De Winter, H., Langenaeker, W., Tollenaere, J. P., Eds.; Marcel Dekker. New York
    • (a) Oillet, V. J. In Computational Medicinal Chemistry for Drug Discovery; Bultinck, P., De Winter, H., Langenaeker, W., Tollenaere, J. P., Eds.; Marcel Dekker. New York, 2004; pp 617-639.
    • (2004) Computational Medicinal Chemistry for Drug Discovery , pp. 617-639
    • Oillet, V.J.1
  • 4
    • 3943067061 scopus 로고    scopus 로고
    • For the example of commercially available libraries designed to satisfy certain molecular descriptors' profile see the products by ChemBridge (San Diego, CA). Similarly, for in-house libraries, there is a trend to reduce their size without a loss of diversity. Wyeth (Madison, NJ) recently reduced its collection by 3 times, see: Mullin, R. Chem Eng. News 2004, 82, 30, 23-32.
    • (2004) Chem Eng. News , vol.82 , Issue.30 , pp. 23-32
    • Mullin, R.1
  • 8
    • 0001261911 scopus 로고    scopus 로고
    • Schleyer, P. V. S., Ed.; Wiley: Chichester
    • (b) Mezey, P. G. In Encyclopedia of Computational Chemistry; Schleyer, P. V. S., Ed.; Wiley: Chichester, 1998; Vol. 4, pp 2582-2589.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 2582-2589
    • Mezey, P.G.1
  • 13
    • 0000805679 scopus 로고
    • (b) Hall, L. H.; Kier, L. B. Rev. Comput. Chem. 1991, 2, 367-422. See also other works of these authors on the molecular indices.
    • (1991) Rev. Comput. Chem. , vol.2 , pp. 367-422
    • Hall, L.H.1    Kier, L.B.2
  • 31
    • 85128246080 scopus 로고    scopus 로고
    • note
    • -3 when a molecular volume is calculated using keyword Volume.
  • 40
    • 85128249459 scopus 로고    scopus 로고
    • 2 by Accelrys, Inc. (San Diego, CA) and CODESSA by Semichem, Inc. (Kansas City, MO)
    • 2 by Accelrys, Inc. (San Diego, CA) and CODESSA by Semichem, Inc. (Kansas City, MO).
  • 41
    • 84887274964 scopus 로고    scopus 로고
    • Wolfram Research, Inc. (Champaign, IL)
    • Weisstein, E. W. MathWorld, http://mathworld.wolfram.com/, Wolfram Research, Inc. (Champaign, IL), 2004.
    • (2004) MathWorld
    • Weisstein, E.W.1
  • 44
    • 20444407758 scopus 로고    scopus 로고
    • CS ChemOffice v. 7.0.0 by CambridgeSoft (Cambridge, MA) 2001
    • (b) CS ChemOffice v. 7.0.0 by CambridgeSoft (Cambridge, MA) 2001.
  • 46
    • 20444365940 scopus 로고    scopus 로고
    • note
    • A terminological note: molecular roughness (in the sense of having nonminimal surface or projection area at given volume) is not opposite to smoothness (in mathematical meaning), rough molecules are usually smooth (i.e. have smooth surfaces).
  • 54
    • 85128246785 scopus 로고    scopus 로고
    • note
    • 17-19-20 and were not investigated here.
  • 55
    • 20444425414 scopus 로고    scopus 로고
    • note
    • 4); inorganic molecules: neon, argon, krypton, nitrogen, water, carbon monooxide, carbon dioxide, carbon disulfide. Abbreviations used in figures are given here in parentheses unless the same name or molecular formula was used for notation.
  • 57
    • 20444364276 scopus 로고    scopus 로고
    • note
    • 3 the distance matrix is a two-dimensional molecular descriptor; shape matrices in SGM could be of variable dimensionality, usually at least two-dimensional. Dimensionality in CoMFA methods should, in this sense, be assumed to be equal to the number of points in the grid, and all the descriptors listed in Table 1 are one-dimensional.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.