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

Milan Randić; Subhash C. Basak

doi:10.1021/ci000116e

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

Milan Randić, Subhash C. Basak

Natural Resources Research Institute

Research output: Contribution to journal › Article › peer-review

38 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 language	English (US)
Pages (from-to)	650-656
Number of pages	7
Journal	Journal of chemical information and computer sciences
Volume	41
Issue number	3
DOIs	https://doi.org/10.1021/ci000116e
State	Published - 2001

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

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