J M Quigley & S M Naughton, The interrelation of Physicochemical Parameters and Topological Descriptors for a series of Ò-blocking Agents, Journal of Chemical Information and Computer Sciences, 42, (4), 2002, p976 - 982
Journal of Chemical Information and Computer Sciences;42, 4
The intercorrelation between a series of physicochemical parameters and topological indices for a set of
â-blockers is investigated. Partition coefficients are calculated using the ClogP program, and the results are
compared with previous data, both experimental and theoretical. These data are complemented by
hydrophilicity and solubility calculations, together with the determination of molecular area and volume.
Connectivity indices, of order 1 and 2, including simple, valence, and differential terms, are evaluated. The
derivation of a recently proposed topological descriptor, the eccentric adjacency index, from the adjacency
and distance matrices, is presented. The corresponding valence term, a novel descriptor, is developed, and
other indices related to the distance matrix, the Wiener and Hyper-Wiener terms, are included. A high
degree of linear correlation between the connectivity indices is noted. The correlations for first-order terms
are slightly superior to the corresponding second-order values. This is particularly true when considering
the valence terms compared with the nonvalence terms. The relationship between these terms and reported
pharmacological properties are investigated. A decrease in the eccentric adjacency index resulted in an
increase in the pharmacological property.
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