Predicting the bioactivity of 2-alkoxycarbonylallyl esters as potential antiproliferative agents against pancreatic cancer (MiaPaCa-2) cell lines: GFA-based QSAR and ELM-based models with molecular docking

Journal of Genetic Engineering and Biotechnology

Table 6 Calculation of the predicted R² of developed model

Y_predtest − Y_exptest	Y_predtest − Y_exptest	\( {\overline{Y}}_{\mathrm{training}} \)	\( {Y_{\mathrm{pred}}}_{t\mathrm{est}}-{\overline{Y}}_{\mathrm{training}} \)	\( {Y_{\mathrm{pred}}}_{\mathrm{test}}-{{\overline{Y}}_{\mathrm{training}}}^2 \)
−0.0625	0.0039	4.3699	0.2486	0.0618
−0.1058	0.0112	4.3699	−0.3699	0.1368
−0.1660	0.0276	4.3699	−0.2304	0.0531
−0.2396	0.0574	4.3699	−0.3699	0.1368
−0.0039	0.0000	4.3699	−0.3467	0.1202
0.1334	0.0178	4.3699	−0.1451	0.0210
−0.1078	0.0116	4.3699	0.1753	0.0307
0.0852	0.0073	4.3699	0.0007	0.0000

∑(Y_predtest − Y_exptest)² = 0.1368
\( \sum {\left({Y_{\mathrm{pred}}}_{\mathrm{test}}-{\overline{Y}}_{\mathrm{training}}\right)}^2=0.5605 \)
\( {R}_{\mathrm{Pred}}^2=1-\frac{0.1368}{0.5605}=0.7560 \)