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

See all articles by Eduardo Alberto Castro

Eduardo Alberto Castro

Universidad Nacional de La Plata - Departamento de Quimica

F.M. Fernandez

Universidad Nacional de La Plata - Departamento de Quimica

P.R. Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

Date Written: May 2003

Abstract

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

Suggested Citation

Castro, Eduardo Alberto and Fernandez, F.M. and Duchowicz, P.R., About Orthogonal Descriptors in Qspr/Qsar Theories (May 2003). Chemistry Preprint Archive Vol. 2003, Issue 5, pp 162-173. Available at SSRN: https://ssrn.com/abstract=2979786

Eduardo Alberto Castro (Contact Author)

Universidad Nacional de La Plata - Departamento de Quimica ( email )

Calle 47 y 115
La Plata, 1900
Argentina

F.M. Fernandez

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

P.R. Duchowicz

Universidad Nacional de La Plata - Departamento de Quimica

Calle 47 y 115
La Plata, 1900
Argentina

Register to save articles to
your library

Register

Paper statistics

Downloads
7
Abstract Views
239
PlumX Metrics