Molecular lipophilicity was studied using salicylamide as a model drug. Log P value for the target compound was experimentally determined by the shake-flask method and calculated using nine different computer programs based on atom/fragment contributions, structural parameters, atom-type electrotopological-state indices and neural network modeling, or topological structure descriptors. Our anal...

In this work, novel atom-type-based topological indices, named AT indices, were presented as descriptors to encode structural information of a molecule at the atomic level. The descriptors were successfully used for simultaneous quantitative structure-retention relationship (QSRR) modeling of saturated alcohols on different stationary phases (SE-30, OV-3, OV-7, OV-11, OV-17 and OV-25). At first...

An accurate and generally applicable method for estimating aqueous solubilities for a diverse set of 1297 organic compounds based on multilinear regression and artificial neural network modeling was developed. Molecular connectivity, shape, and atom-type electrotopological state (E-state) indices were used as structural parameters. The data set was divided into a training set of 884 compounds a...

The atom-bond connectivity index of graph is a topological index proposed by Estrada et al. as ABC (G)  uvE (G ) (du dv  2) / dudv , where the summation goes over all edges of G, du and dv are the degrees of the terminal vertices u and v of edge uv. In the present paper, some upper bounds for the second type of atom-bond connectivity index are computed.

the atom-bond connectivity index of graph is a topological index proposed by estrada et al.as abc (g)  uve (g ) (du dv  2) / dudv , where the summation goes over all edges ofg, du and dv are the degrees of the terminal vertices u and v of edge uv. in the present paper,some upper bounds for the second type of atom-bond connectivity index are computed.

Topological indices are the mathematical tools that correlate the chemical structure with various physical properties, chemical reactivity or biological activity numerically. A topological index is a function having a set of graphs as its domain and a set of real numbers as its range. In QSAR/QSPR study, a prediction about the bioactivity of chemical compounds is made on the basis of physico-ch...

The atom-bond connectivity (ABC) index and geometric-arithmetic (GA) index are two well-studied topological indices, which are useful tools in QSPR and QSAR investigations. In this paper, we first obtain explicit formulae for the expected values of ABC and GA indices in random spiro chains, which are graphs of a class of unbranched polycyclic aromatic hydrocarbons. Based on these formulae, we t...

let $g$ be a connected graph, and let $d[g]$ denote the double graph of $g$. in this paper, we first derive closed-form formulas for different distance based topological indices for $d[g]$ in terms of that of $g$. finally, as illustration examples, for several special kind of graphs, such as, the complete graph, the path, the cycle, etc., the explicit formulas for some distance based topologica...