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On Extended Topochemical Atom (ETA) Indices for QSPR Studies
Abstract
Development of predictive models has been accepted as an important strategy to aid in toxicity screening of chemicals, determination of physicochemical as well as other biological activity of new molecules, and also in the generation and optimization of lead compounds in rational drug discovery process. The journey of quantitative structure-property relationship (QSPR) modeling started with the development of various property-based and two-dimensional descriptors to model various physicochemical and biological properties (including toxicity). Topological descriptors contain significant information encoded in the molecular structure. Extended topochemical atom (ETA) indices, a relatively new class of topological descriptors, are the focus point in this chapter. ETA indices contain important information regarding the nature of the atoms, bonds, atomic electronic environment and consider the contribution of different functional groups, molecular fragments, and branching to the response as evidenced by different reports showing their successful application in modeling different endpoints including toxicity, drug activity, and physicochemical properties. Extensive research is still going on for the refinement of the ETA indices by the incorporation of some novel parameters, and future reports on ETA indices will include these new indices.
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