The electrotopological state and molecular connectivity indices are defined as a system for molecular-structure description, using the term Structure-Information Representation. This system is built on the depiction of a molecule as a network composed of atoms of varying valence electron counts that constitute the valence state, bonded in discrete patterns constituting an electrotopological state. The system is employed in the structure-activity analysis of two sets of ADMET data. Models are created relating hepatotoxicity and human metabolic stability. The validity of these models makes them useful for activity prediction.
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