Correlations between the benzene character of acenes or helicenes and simple molecular descriptors

QSAR studies on 1,2-dithiole-3-thiones: modeling of lipophilicity, quinone reductase specific activity, and production of growth hormone

“…Randic 16 also made such classifications and called it as ÔfamilyÕ and that such ÔfamilialÕ behavior are frequently used in developing quantitative structure-property relationships (QSPR/QSAR). [17][18][19][20][21][22][23] Following Burgot 1 and by using W, 0 v, 1 v, and 2 v indices we also observed that the data set can be split into two or three categories (Table 3). However, the number of categories and the compounds included there in and in the present study are different for different topological indices used for modeling the activities (Table 3).…”

On the SD-Polynomial and SD-Index of an Infinite Class of “Armchair Polyhex Nanotubes”

“…al [13,14] as first derivative of sadhana polynomial evaluated at x = 1 [13][14][15][16][17][18] In chemical, physics and nano sciences, we have the appealing structure, especially symmetric structure with chemical constitution purporting. Carbon exists in several forms in nature.…”

Novel estimation of lipophilicity using 13C NMR chemical shifts as molecular descriptor

“…In still another communication 10 we have used PI (Padmakar-Ivan) index for predicting 13 C NMR chemical shifts of alkanes and cycloalkanes as well as their coupling constant. 11 At this stage it is interesting to mention that although individual NMR chemical shifts for different atoms have received wide attention, it is somewhat surprising that there is hardly any study devoted to the collection of NMR chemical shifts for the purpose of drug modeling.…”