Optimal molecular descriptors based on weighted path numbers

Milan Randić; Subhash C. Basak

doi:10.1021/ci9800763

Optimal molecular descriptors based on weighted path numbers

Milan Randić, Subhash C. Basak

Natural Resources Research Institute

Research output: Contribution to journal › Conference article › peer-review

72 Scopus citations

Abstract

We consider weighted path numbers as molecular descriptors for structure - property - activity studies. However, instead of using prescribed weights for paths we have optimized the weights so that the standard error in regression analysis is as small as possible. In particular we consider the boiling points of alcohols and use of weighted paths to differentiate an oxygen from a carbon atom.

Original language	English (US)
Pages (from-to)	261-266
Number of pages	6
Journal	Journal of chemical information and computer sciences
Volume	39
Issue number	2
DOIs	https://doi.org/10.1021/ci9800763
State	Published - Jan 1 1999
Event	Proceedings of the 1998 First Indo-U.S. Workshop on Mathematical Chemistry - Santiniketan, India Duration: Jan 9 1998 → Jan 13 1998

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Optimal molecular descriptors based on weighted path numbers

Abstract

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