The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Tropsha, Alexander; Gramatica, Paola; K. Gombar, Vijay

doi:10.1002/qsar.200390007

Public

The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

Published in QSAR & Combinatorial Science • Apr 1, 2003

Authors:

Alexander Tropsha

Paola Gramatica

Vijay K. Gombar

Abstract

Abstract This paper emphasizes the importance of rigorous validation as a crucial, integral component of Quantitative Structure Property Relationship (QSPR) model development. We consider some examples of published QSPR models, which in spite of their high fitted accuracy for the training sets and a...

Subject

Quantitative structure–activity relationship

Applicability domain

Computer science

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