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Mathematical Properties of Molecular Descriptors Based on Distances

Zhou, Bo; Trinajstić, Nenad (2010) Mathematical Properties of Molecular Descriptors Based on Distances. Croatica Chemica Acta, 83 (2). pp. 227-242. ISSN 0011-1643

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A survey of a number of molecular descriptors based on distance matrices and distance eigenvalues is given. The following distance matrices are considered: the standard distance matrix, the reverse distance matrix, the complementary distance matrix, the resistance-distance matrix, the detour matrix, the reciprocal distance matrix, the reciprocal reverse Wiener matrix and the reciprocal complementary distance matrix. Mathematical properties are discussed for the following molecular descriptors with a special emphasis on their upper and lower bounds: the reverse Wiener index, the Harary index, the reciprocal reverse Wiener index, the reciprocal complementary Wiener index, the Kirchhoff index, the detour index, the Balaban index, the reciprocal Balaban index, the reverse Balaban index and the largest eigenvalues of distance matrices. This set of molecular descriptors found considerable use in QSPR and QSAR.

Item Type: Article
Uncontrolled Keywords: Distance matrices; Wiener-like indices; distance eigenvalues; Balaban-like indices; upper and lower bounds; QSPR; QSAR; reverse wiener indexes; resistance-distance; topological indexes; kirchhoff index; largest eigenvalue; detour matrix; harary index; graph-theory; laplacian eigenvalues; vertex invariants
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Razvoj metoda za modeliranje svojstava bioaktivnih molekula i proteina[184293] Bono Lučić098-1770495-2919MZOS
Depositing User: Nenad Trinajstić
Date Deposited: 09 Oct 2013 09:03

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