A New Descriptor for Structure-Property and Structure-Activity Correlations

Milan Randić, Subhash C. Basak

Research output: Contribution to journalArticlepeer-review

36 Scopus citations

Abstract

We consider an improvement of a multiple regression analysis (MRA) for the correlation of boiling points of alcohols using descriptors that involve a variable part. In the search for the best descriptors based on weighted paths we came upon a novel molecular descriptor, the use of which was apparently overlooked in the past. The novel descriptor counts paths of length three; however, only those associated with an oxygen atom are counted.

Original languageEnglish (US)
Pages (from-to)650-656
Number of pages7
JournalJournal of chemical information and computer sciences
Volume41
Issue number3
DOIs
StatePublished - Dec 1 2001

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