About Orthogonal Descriptors in Qspr/Qsar Theories
Science Direct Working Paper No S1574-0331(04)70662-1
12 Pages Posted: 7 Jun 2017 Last revised: 13 Jan 2018
Date Written: May 2003
By means of linear algebra we develop several useful expressions for multivariate linear regression that are suitable for QSPR/QSAR theory. Some of such expressions clearly reveal the effect of adding or substracting one orthogonal molecular descriptor form a given set of them. We can thus show how to obtain an optimal model by a judicious selection of molecular descriptors.
Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0305008
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