Sci. Pharm. 2009; 77: 521–537
Superaugmented Pendentic Indices: Novel Topological Descriptors for QSAR/QSPR
Harish DUREJA 1, Kinkar C. DAS 2, Anil Kumar MADAN * 1
1 Faculty of Pharmaceutical Sciences, M. D. University, Rohtak - 124 001, India.
2 Department of Mathematics, Sungkyunkwan University, Suwon 440-746, Korea.
* Corresponding author. E-mail: madan_ak@yahoo.com (A. K. Madan).
Abstract
Four pendenticity based topological descriptors termed as superaugmented pendentic indices have been conceptualized in the present study. An in-house computer program was utilized to compute index values of all the possible structures (with at least one pendent vertex) containing four, five and six vertices. The sensitivity towards branching, discriminating power, degeneracy and mathematical properties of the proposed superaugmented pendentic indices were investigated. All the four proposed indices exhibited exceptionally high sensitivity towards branching, high discriminating power and extremely low degeneracy. Superaugmented pendentic index-4 (SA∫P-4) exhibited exceptionally high discriminating power of 114 in structures containing only six vertices. Statistical significance of the proposed indices was investigated using intercorrelation analysis with Wiener’s index, Balaban’s mean square distance index, molecular connectivity index, Zagreb indices (M1 and M2), super-pendentic index and eccentric connectivity index. The exceptionally high sensitivity towards branching, high discriminating power amalgamated with extremely low degeneracy offer proposed indices a vast potential for isomer discrimination, similarity/dissimilarity, drug design, quantitative structure-activity/structure-property relationships, lead optimization and combinatorial library design.
Keywords
Wiener’s index • Balaban’s mean square distance index • Molecular connectivity index • Zagreb indices (M1 and M2) • Eccentric connectivity index • Superpendentic index
Received March 14th, 2009 | Accepted May 26th, 2009 | Published Online May 26th, 2009
