نتایج جستجو برای: molecular descriptor

تعداد نتایج: 646588 فیلتر نتایج به سال:

The Omega polynomial(x) was recently proposed by Diudea, based on the length of strips in given graph G. The Sadhana polynomial has been defined to evaluate the Sadhana index of a molecular graph. The PI polynomial is another molecular descriptor. In this paper we compute these three polynomials for some infinite classes of nanostructures.

the omega polynomial(x) was recently proposed by diudea, based on the length of stripsin given graph g. the sadhana polynomial has been defined to evaluate the sadhana index ofa molecular graph. the pi polynomial is another molecular descriptor. in this paper wecompute these three polynomials for some infinite classes of nanostructures.

in this paper, the quantitative structure activity-relationship (qsar) of the ccr2b receptor inhibitors was scrutinized. firstly, the molecular descriptors were calculated using the dragon package. then, the stepwise multiple linear regressions (sw-mlr) and the genetic algorithm multiple linear regressions (ga-mlr) variable selection methods were subsequently employed to select and implement th...

The vertex version of PI index is a molecular structure descriptor which is similar to vertex version of Szeged index. In this paper, we compute the vertex-PI index of TUC4C8(S), TUC4C8(R) and HAC5C7[r, p].

The edge Szeged index is a new molecular structure descriptor equal to the sum of products mu(e)mv(e) over all edges e = uv of the molecular graph G, where mu(e) is the number of edges which its distance to vertex u is smaller than the distance to vertex v, and nv(e) is defined analogously. In this paper, the edge Szeged index of one-pentagonal carbon nanocone CNC5[n] is computed for the first ...

in this work, quantitative structure-property relationship (qspr) approaches were used to predict the redox potential of 42 phenolic antioxidants. the structures of all compounds optimized by the am1 semi-empirical method and then a large number of molecular descriptors were calculated for each compound in the data set. subsequently, stepwise multilinear regression was applied to select the mos...

the edge szeged index is a new molecular structure descriptor equal to the sum of products mu(e)mv(e) over all edges e = uv of the molecular graph g, where mu(e) is the number of edges which its distance to vertex u is smaller than the distance to vertex v, and nv(e) is defined analogously. in this paper, the edge szeged index of one-pentagonal carbon nanocone cnc5[n] is computed for the first ...

The Bertz indices, derived by counting the number of connecting edges of line graphs of a molecule were used in deriving the QSPR models for the physicochemical properties of alkanes. The inability of these indices to identify the hetero centre in a chemical compound restricted their applications to hydrocarbons only. In the present work, a novel molecular descriptor has been derived from the w...

We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures such as fullerenes, and a computationally e...

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