PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.

Abstract

The advantageous approach of using an experimentally designed training set as the basis for establishing a quantitative structure-activity relationship with good predictive capability is described. The training set was selected from a fractional factorial design scheme based on a principal component description of physico-chemical parameters of aromatic substituents. The derived model successfully predicts the activities of additional substituted benzamides of 6-methoxy-N-(4-piperidyl)salicylamide type. The major influence on activity of the 3-substituent is demonstrated.

Cite this paper

@article{Norinder1992PLSbasedQS, title={PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.}, author={Ulf Norinder and Tine Rode Schmidt H{\"{o}gberg}, journal={Acta chemica Scandinavica}, year={1992}, volume={46 4}, pages={363-6} }