Sentence examples for molecular structure descriptors from inspiring English sources

Recently, Todeschini et al. (Novel Molecular Structure Descriptors - Theory and Applications I, pp. 73-100, 2010), Todeschini and Consonni (MATCH Commun. Math. Comput. Chem.

Genetic algorithm was employed to select the optimal subset of descriptors which have significant contribution to the electric spark sensitivity from various calculated molecular structure descriptors.

Atom-type electrotopological-state indices were used as molecular structure descriptors which combined together both electronic and topological characteristics of the analyzed molecules.

Electrotopological-state indices (ETSI) were used as molecular structure descriptors which combined together both electronic and topological characteristics of the analyzed molecules.

Given that many inhibitors have been studied and for many of them binding affinity constants have been calculated, it is beneficial to analyze the chemical landscape of these families of inhibitors and correlate these inhibition constants with molecular structure descriptors.

To improve the efficacy of the evolutionary process while maintaining high accuracy, we apply a quantitative structure property relationship (QSPR) model that relates molecular structure descriptors calculated at the semi-empirical level to experimentally determined pKa values.

This new molecular structure descriptor, introduced by Furtula et al. (J. Math. Chem. 48 370-380, 2010), has proven to be a valuable predictive index in the study of the heat of formation in heptanes and octanes.

The Estrada index has an important role in Chemistry, since it is a proposed molecular structure descriptor, used in the modeling of certain features of the 3D structure of organic molecules, in particular of the degree of folding of proteins and other long-chain biopolymers.

It is one of the oldest and most thoroughly studied graph-based molecular structure-descriptors (the so-called topological indices) [12 14].

The molecular structure-descriptor, first proposed by Randić [4] in 1975, is defined as the sum of (frac{1}{sqrt{d_{u}d_{v}}}) over all edges uv of G (with (alpha=-frac{1}{2})). Nowadays, (R=R(G =sum_{uvin E(G }frac{1}{sqrt{d_{u}d_{v}}}) of G is referred to as the Randić index.

(2000) developed several equations based on a representation of molecular structure by different types of descriptors, such as count descriptors, topological indices, information indices, fragment-based descriptors, and WHIM descriptors.