About Orthogonal Descriptors in Qspr/Qsar Theories
Eduardo Alberto Castro, Francisco Marcelo Fernández, Pablo R. Duchowicz · SSRN Electronic Journal · 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.