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Table 6 Calculation of the predicted R2 of developed model

From: 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

Ypredtest − Yexptest Ypredtest − Yexptest \( {\overline{Y}}_{\mathrm{training}} \) \( {Y_{\mathrm{pred}}}_{t\mathrm{est}}-{\overline{Y}}_{\mathrm{training}} \) \( {Y_{\mathrm{pred}}}_{\mathrm{test}}-{{\overline{Y}}_{\mathrm{training}}}^2 \)
−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
  1. ∑(Ypredtest − Yexptest)2 = 0.1368
  2. \( \sum {\left({Y_{\mathrm{pred}}}_{\mathrm{test}}-{\overline{Y}}_{\mathrm{training}}\right)}^2=0.5605 \)
  3. \( {R}_{\mathrm{Pred}}^2=1-\frac{0.1368}{0.5605}=0.7560 \)