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Table 4 Comparison of experimental activity (pIC50), predicted activity (pIC50), and residual 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

S/No

Experimental activity (pIC50)

Predicted activity (pIC50)

Residual

1

4.9115

4.9067

0.0048

2

4.0000

4.0070

−0.0070

5

4.4743

4.4012

0.0731

6a

4.2248

4.3582

−0.1334

7a

4.5452

4.4373

0.1078

8

4.6548

4.6486

0.0062

9a

4.3706

4.4557

−0.0852

10a

4.6185

4.5560

0.0625

11

4.5424

4.5056

0.0368

12a

4.0000

3.8942

0.1058

13

4.1748

4.1651

0.0097

14

4.0000

3.9974

0.0026

15

4.0000

4.0032

−0.0032

16

4.0000

3.9531

0.0469

17

4.1392

4.2393

−0.1002

18a

4.1395

3.9735

0.1660

19

4.1914

4.1859

0.0055

20a

4.0000

3.7604

0.2396

21

4.8573

4.8269

0.0304

22

5.4750

5.5102

−0.0353

23

5.3344

5.3283

0.0061

24

4.0786

4.0943

−0.0156

25a

4.0232

4.0193

0.0039

26

4.1232

4.1841

−0.0609

  1. aTest set