On the history of the connectivity index: from the connectivity index to the exact solution of the protein alignment problem

SAR and QSAR in Environmental Research
M Randic

Abstract

We briefly review the history of the connectivity index from 1975 to date. We hope to throw some light on why this unique, by its design, graph theoretical molecular descriptor continues to be of interest in QSAR, having wide use in applications in structure-property and structure-activity studies. We will elaborate on its generalizations and the insights it offered on applications in Multiple Regression Analysis (MRA). Going beyond the connectivity index we will outline several related developments in the development of molecular descriptors used in MRA, including molecular ID numbers (1986), the variable connectivity index (1991), orthogonal regression (1991), irrelevance of co-linearity of descriptors (1997), anti-connectivity (2006), and high discriminatory descriptors characterizing molecular similarity (2015). We will comment on beauty in QSAR and recent progress in searching for similarity of DNA, proteins and the proteome. This review reports on several results which are little known to the structure-property-activity community, the significance of which may surprise those unfamiliar with the application of discrete mathematics to chemistry. It tells the reader many unknown stories about the connectivity index, which ma...Continue Reading

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Citations

Oct 18, 2016·Journal of Trace Elements in Medicine and Biology : Organ of the Society for Minerals and Trace Elements (GMS)·Jinlong LiBing Li

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Methods Mentioned

BETA
dissection
X-ray

Software Mentioned

BLAST ( Basic Local Alignment Search Tool )
VESPA
PSI
QSAR
MRA
CODESSA
EAID
TSAR ( Tool for Structure – Activity Relationship )
BLAST

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