Author： Smolenskii E.
Publisher： Springer Publishing Company
ISSN： 1066-5285
Source： Russian Chemical Bulletin, Vol.55, Iss.9, 2006-09, pp. : 1501-1507
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
The notion of the chemical structure matrix (CSM) is introduced. The columns of the CSM represent the numbers of occurrences of different subgraphs in molecular graphs and are treated as vectors in a linear space. Any topological indices and physicochemical properties can also be treated as vectors in the same linear space. The QSPR problem is formally reduced to the search for linear correlations between vectors. A simple procedure for solving the problem is proposed. A novel method for establishing QSAR is outlined.
Related content
Access to resources
Recommend
By Dym Harry Helton J. William
Integral Equations and Operator Theory, Vol. 46, Iss. 3, 2003-07 ,pp. :