- Full text PDF available (72)
- This year (2)
- Last five years (23)
Motivation. In the past, molecular similarity spaces have been developed from arbitrary sets of molecular properties or theoretical descriptors and the results of property estimation based on these methods have always been inferior to SAR and QSAR models. Tailored QMSA methods attempt to create similarity spaces specific for a property of interest, rather… (More)
Modeling the molar refraction and the chromatographic retention by using Szeged topological indices as molecular descriptors, is presented.
The newly proposed matrix, CJ u (unsymmetric Cluj matrix) is examplified for cycle-containing structures. Its relation with the matrix SZ u (unsymmetric Szeged matrix) is discussed both as definition and related indices. The derived "Cluj" numbers are compared to the Wiener matrix-and Szeged matrix-derived numbers and tested for discriminating and… (More)
A novel unsymmetric square matrix, W PU , is proposed for calculating both Wiener, W , 1 and hyper-Wiener, WW, 2 numbers. This matrix is constructed by using single endpoint characterization of paths 3. Its relations with Wiener-type numbers are discussed.
A genetic algorithm (GA) had been developed and implemented in order to identify the optimal solution in term of determination coefficient and estimation power of a multiple linear regression approach of structure-activity relationships. The Molecular Descriptors Family for structure characterization of a sample of 206 polychlorinated biphenyls with… (More)
The paper presents a unitary approach of the use of a Molecular Descriptors Family in structure-property/activity relationships, particularly in modelling the chromatographic retention times of polychlorinated biphenyls. Starting from molecular structure, viewed as a graph, and considering the bonds and bond types, atom types and often the 3D geometry of… (More)
The novel Cluj property indices are used for modeling the biological properties of dipeptides: the ACE inhibition activity of a set of 58 dipeptides and the bitter tasting activity of a set of 48 dipeptides, taken from the literature. The results are compared to those reported in some previous works.
Motivation. Substituted 1,3,5-triazines are known as useful herbicidal substances. In view of reducing the cost of biological screening, computational methods are carried out for evaluating the biological activity of organic compounds. Often a class of bioactives differ only in the substituent attached to a basic skeleton. In such cases substituent… (More)