Computational Intelligence and Big Data Analytics by Ch. Satyanarayana & Kunjam Nageswara Rao & Richard G. Bush

Author:Ch. Satyanarayana & Kunjam Nageswara Rao & Richard G. Bush
Language: eng
Format: epub
ISBN: 9789811305443
Publisher: Springer Singapore

6.5 Experimental Analysis

In this paper, regression analysis was applied to find out the variation in toxicity nature of a compound with respect to electrophilicity index. As mentioned in Sect. 6.2.2, electrophilicity index value as a theoretical descriptor can be derived from HOMO–LUMO values. Hence, initially we have found out the HOMO–LUMO values for testosterone derivatives and further derived the electrophilicity index value out of it using Eq. 6.4.

As discussed earlier in Sect. 6.4, the regression analysis is used for finding out the best-fitted linear relationship between two variables. Therefore, we have applied the parametric regression to find the linear relationship between electrophilicity index and other biological parameter values. Table 6.1 shows the result of analysis done. The results predicted were good and quiet identical to experimental values.Table 6.1Relationship of electrophilicity index with various biological activities of testosterone derivatives

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