Proposição, validação e análise dos modelos que correlacionam estrutura química e atividade biológica Proposition, validation and analysis of QSAR models

Abstract

The present paper aims to bring under discussion some theoretical and practical aspects about the proposition, validation and analysis of QSAR models based on multiple linear regression. A comprehensive approach for the derivation of extrathermodynamic equations is reviewed. Some examples of QSAR models published in the literature are analyzed and criticized.

Keywords

• quantitative structure-activity relationships
• multiple linear regression
• validation of QSAR models