Maximum topological distances based indices as molecular descriptors for QSPR

IMPROVED PREDICTION OF CRITICAL TEMPERATURES AND CRITICAL PRESSURES FOR NORMAL ALKANES CnH2n+2 WITH n ≤ 43 AND BRANCHED ALKANES WITH n ≤ 9 FROM RATHER SIMPLE TOPOLOGICAL DESCRIPTORS

“…(18)- (20) to compute critical temperatures of normal hydrocarbons gives percent errors of 2%, 0.8% and 0.3%, respectively, while the employment of Eqs. (24), (25) and (27) to calculate critical pressures of normal hydrocarbons yields 2.8%, 2.3% and 2.8% percent errors, respectively (see Table 5). Similar comments apply to results presented in Table 6 for branched hydrocarbons.…”

“…20 However, in order to get the best possible fitting equations, it has been proven that it is necessary to go beyond the linear equations, taking into consideration entire and fractional powers of the independent variable (in this case the number of C atoms). [21][22][23][24][25] Thus, the proposed fitting equation for normal alkanes has the following form:…”

Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs

“…2. The random call sequence of CWs for modifications must be organized (for example for a case n ¼ 7, it can be illustrated as in [1][2][3][4][5][6][7], it will be transformed into [3,1,5,7,6,2,4]).…”

“…The quantitative structure -property/activity relationships (QSPR/QSAR) based on structural descriptors calculated from molecular graphs are widely used to obtain various physicochemical and/or biological values for the compounds with unavailable experimental data [1][2][3][4][5][6][7].…”

Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants

“…Furthermore, the methods for computation are very fast, significantly faster than the methods that require 3D geometry information. The models produced in this topological approach also yield significant structure information for the design of new compounds [22][23][24][25][26][27][28][29].…”