Scientific article
English

Pattern recognition study of QSAR substituent descriptors

Published inJournal of computer-aided molecular design, vol. 3, no. 2, p. 111-132
Publication date1989
Abstract

Parameter values for 59 common substituents and 74 descriptors used in QSAR studies were compiled. This data matrix was analysed by a variety of multivariate techniques. Linear regression confirmed that lipophilicity can be factorized into two terms, one related to molecular bulk and the other to polarity. Principal component analysis (PCA) of parameters revealed 5 significant principal components and a grouping of lipophilic, steric and electronic parameters. The different loadings of parameters with 5 PCA were also explored. The classification of substituents by cluster analysis (CA) proved rather disappointing. In contrast, the SIMCA method classified substituents of increasing bulk into 5 groups of increasing polarity.

Keywords
  • Analysis of Variance
  • Models, Statistical
  • Pattern Recognition, Automated
  • Regression Analysis
  • Software
  • Structure-Activity Relationship
Affiliation entities Not a UNIGE publication
Citation (ISO format)
VAN DE WATERBEEMD, Hans et al. Pattern recognition study of QSAR substituent descriptors. In: Journal of computer-aided molecular design, 1989, vol. 3, n° 2, p. 111–132. doi: 10.1007/BF01557723
Identifiers
Journal ISSN0920-654X
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