Use of mathematical structural invariants in the development of QSPR models

Subhash C Basak, Denise R. Mills

Research output: Contribution to journalArticle

15 Scopus citations

Abstract

A set of 373 molecular descriptors was calculated for use in the hierarchical quantitative structure-property relationship (QSPR) modeling of normal boiling point for a database consisting of 1015 diverse chemicals. Topological descriptors (partitioned into topostructural and topochemical classes) and geometrical descriptors were utilized in a hierarchical fashion in the model development process. The results indicate that the quickly and easily calculated topological descriptors are sufficient in accounting for the majority of the variance and that the geometrical descriptors improve the quality of the model only minimally.

Original languageEnglish (US)
Pages (from-to)15-30
Number of pages16
JournalMatch
Volume44
StatePublished - Dec 1 2001

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