The “ETA” Indices in QSAR/QSPR/QSTR Research

Descriptors are one of the most essential components of predictive Quantitative Structure-Activity/Property/Toxicity Relationship (QSAR/QSPR/QSTR) modeling analysis, as they encode chemical information of molecules in the form of quantitative numbers, which are used to develop mathematical correlation models. The quality of a predictive model not only depends on good modeling statistics, but also on the extraction of chemical features. A significant amount of research since the beginning of QSAR analysis paradigm has led to the introduction of a large number of predictor variables or descriptors. The Extended Topochemical Atom (ETA) indices, developed by the authors' group, successfully address the aspects of molecular topology, electronic information, and different types of bonded interactions, and have been extensively employed for the modeling of different types of activity/property and toxicity endpoints. This chapter provides explicit information regarding the basis, algorithm, and applicability of the ETA indices for a predictive modeling paradigm.