1998/12/18 by Biye Ren · 1 voice
Chemistry · Computer Science · Mathematics · #Computational Drug Discovery Methods #Free Radicals and Antioxidants #Graph theory and applications
paper · doi:10.1021/ci980098p
openalex publication_date 1998/12/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
A new topological index Xu based on the adjacency matrix A and the distance matrix D is derived in this paper. The index, which is very simple to calculate and also has good discrimination of alkane isomers, is used to correlate with the selected physicochemical properties of a wide range of alkanes. The comprehensive studies show that the proposed index correlates highly both with the normal boiling points (BP) of alkanes and with other selected physicochemical properties. Most of the investigated properties are well modeled ( r > 0.99) by the Xu index. Moreover, the resulting regressions for all properties are discussed and also compared favorably with the results based on the well-established χ index. The proposed Xu index promises to be a useful parameter in the QSPR/QSAR studies.