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

“…It is interesting to record that the results obtained in the present study indicates that lipophilicity (log P) can be modeled using distance-based topological indices. Earlier, 24,25,23 we have also shown Table 1. Structural details of 1,2-dithiole-3-thiones their log P, logCDQR, logCDGH values, and estimated topological indices that PI (Padmakar-Ivan) index can be used in place of log P for modeling lipophilicity.…”

Schultz and Modified Schultz Polynomials of Coronene Polycyclic Aromatic Hydrocarbons

“…Wiener originally defined his index (W) on trees and studied its use for correlations of physico-chemical properties of alkanes, alcohols, amines and their analogous compounds [2]. …”

Common vertex matrix: A novel characterization of molecular graphs by counting

“…In the next step, one are looking for the In continuation, one can easily find the remaining nonzero matrix elements listed in Table 1. At right of the matrix, we show the corresponding row sums for all 10 rows of CV matrix, which when ordered gives: 21,21,20,19,19,11,10,10,8,5 The above sequence can be viewed as a matrix invariant. What makes it of more interest is not only that it is built from integers, but as we will see later, it appears that for many acyclic graphs to be unique.…”

“…However, after numerous applications, it was recognized that the Sz descriptor (which was based on the Szeged matrix) fails to offer good regressions. [8] From current positions, however, this should have been expected because sizeinconsistency is one of requirements for fair structure-property correlations because most molecular properties strongly depend on molecular size. More recently, the Szeged matrix and the Sz index have been revised so that atoms previously ignored have been divided equally between terminal atoms of each bond.…”