CombiningNMRSpectral Information with Associated Structural Features to form Computationally Nonintensive, Rugged, and Objective Models of Biological Activity

Abstract

This article focuses on an alternative strategy for model building known as quantitative spectrometric data–activity relationships (QSDARs). Three‐dimensional QSDAR modeling is a complementary technique that has widespread application to many informatics challenges. It provides computational model developers a sensitive, alternate perspective on biological and toxicological properties.