Journal of Computer-Aided Molecular Design

, Volume 11, Issue 1, pp 79–92 | Cite as

MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids

  • Gianpaolo Bravi
  • Emanuela Gancia
  • Paolo Mascagni
  • Monica Pegna
  • Roberto Todeschini
  • Andrea Zaliani


The recently proposed WHIM (Weighted Holistic Invariant Molecular) approach [Todeschini,R., Lasagni, M. and Marengo, E., J. Chemometrics, 8 (1994) 263] has been applied tomolecular surfaces to derive new 3D theoretical descriptors, called MS-WHIM. To test theirreliability, a 3D QSAR study has been performed on a series of steroids, comparing the MS-WHIM description to both the original WHIM indices and CoMFA fields. The analysis of thestatistical models obtained shows that MS-WHIM descriptors provide meaningful quantitativestructure–activity correlations. Thus, the results obtained agree well with thoseachieved using CoMFA fields. The concise number of indices, the ease of their calculationand their invariance to the coordinate system make MS-WHIM an attractive tool for 3DQSAR studies.

CoMFA Holistic description Connolly surface PCA Experimental design PLS 


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Copyright information

© Kluwer Academic Publishers 1997

Authors and Affiliations

  • Gianpaolo Bravi
    • 1
  • Emanuela Gancia
    • 1
  • Paolo Mascagni
    • 1
  • Monica Pegna
    • 1
  • Roberto Todeschini
    • 2
  • Andrea Zaliani
    • 1
  1. 1.Italfarmaco Research CentreCinisello Balsamo (Milan)Italy
  2. 2.Department of Environmental SciencesUniversity of MilanMilanItaly

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