Abstract
A large number of numerical graph invariants (topological indices) have been define and used in many different fields of chemistry. Some of them are used as chemical structure descriptors in QSAR (quantitative structure—activity relationship) studies. The paper describes the development and implementation of a computer program for computation of the most often used topological indices:n,n Inn,A,M 1,M 2,X R,F,x 1,W,p,J,D (2),GDI,r, Ī ED , Ī Ew . As these indices reflect different aspects of molecular topology, the intercorrelation among them is investigated by applying hierarchical clustering methods. A method based on string comparison techniques is developed for the determination of indices correlated to biological activity for a studied set of compounds. The biological activity prediction on the basis of a subset of topological indices least-correlated amongst themselves is done by applying the nearest neighbourhood approach.
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Fabiĉ-Petraĉ, I., Jerman-Blažiĉ, B. & Batagelj, V. Study of computation, relatedness and activity prediction of topological indices. J Math Chem 8, 121–134 (1991). https://doi.org/10.1007/BF01166929
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DOI: https://doi.org/10.1007/BF01166929