This study was aimed at building a robust quantitative structure–activity relationship
(QSAR) to predict the anti-proliferate activity of 1,3,4-thiadiazole derivatives against the A549
lung cancer cell lines. The semi-empirical PM7 parametrization approach was used to optimize
the complete set of 1,3,4-thiadiazole derivatives and various classes of molecular descriptors
have been calculated. We built models using Fisher score and the best subset selection for
feature selection, and the final model was developed using the multiple linear regression
technique, all in accordance with the rigorous Organization for Economic Co-operation and
Development (OECD) requirements. Furthermore, various internationally agreed severe
validation parameters were used to validate the model. Overall, our established model for quick
prediction should be relevant to new, untested, or not yet produced compounds that fall within
the applicability domain (AD) of the model. The drug-likeness properties of the 10 compounds
with the greatest activity value were also calculated using Lipinski's rule properties.
Keywords: QSAR, Thiadiazole derivatives, A549, PM7, OECD