A 3-Dimension-Quantitative Structure-Activity
Relationship (3D-QSAR1) approach is applied for the prediction of accurate
chemical products made from biological activity and
toxicity. Quantum chemical technique allows the construction of the molecular
descriptors. The molecular quantum descriptors are classified into five
principal component factors. Various linear regression
equations are obtained using the statistical technique. In this study,
the researchers propose the three best regression equations based on quantum
molecular descriptors discussed earlier in this study. The observed EC50 vs
calculated EC50 is plotted using the best fitting with the quantum descriptors.