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Table 2 Descriptor calculation for dataset

From: QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

S/No

AATS1v

AATS3v

GATS4m

GATS6e

Observation

Predicted

Residual

Training set

1

297.6475

218.9094

0.914028

0.994823

0.953276

1.580814

0.627537

2

299.4813

229.4111

1.006684

0.945055

1.943989

1.781762

0.162226

3

297.6913

217.562

0.898932

1.204206

0.674861

0.97591

0.301049

6

288.5722

219.0597

0.993292

0.854166

1.710963

2.229856

0.518893

8

297.0786

221.1226

0.934554

1.150817

1.705008

1.224355

0.480653

9

297.0786

222.8824

0.921167

1.175852

0.990339

1.383862

0.393523

10

297.0786

224.0321

0.926495

1.105338

1.963316

1.640273

0.323043

11

290.9698

221.9007

0.997955

1.070482

1.693727

1.606923

0.086804

12

291.1623

219.7585

1.005254

0.952702

1.812913

1.705119

0.107795

16

299.7762

223.0524

0.919195

1.069844

1.984077

1.482943

0.501134

17

294.302

223.5601

0.992318

1.083972

1.448706

1.456079

0.007373

18

298.1829

231.6285

0.981774

0.860283

2.569374

2.477758

0.091616

19

298.1832

227.91

1.030283

0.991369

1.696356

1.481619

0.214737

23

309.4127

224.234

0.750577

1.158026

1.755875

1.643182

0.112693

24

298.1836

230.4134

0.979708

1.087878

2.456366

1.747631

0.708735

25

295.0909

225.815

0.96714

0.9321

2.356026

2.170345

0.185681

26

300.7947

223.0978

0.880166

0.945471

2.372912

2.016283

0.356629

27

306.8214

236.7577

0.994401

1.280024

0.683047

0.875783

0.192736

28

296.2707

225.4369

0.955922

0.914134

2.004321

2.166517

0.162196

29

309.5633

206.3861

0.612291

1.033981

1.559907

1.488068

0.071838

30

295.6709

235.1477

1.077964

1.027411

1.868644

1.849744

0.018901

32

301.9736

226.8351

1.09348

1.119595

0.220108

0.284052

0.063944

33

295.6503

213.7543

1.019817

0.926949

0.810904

0.819565

0.008661

34

319.6262

237.6001

0.77405

0.986436

1.974512

2.173184

0.198672

36

299.4813

231.4712

0.947273

1.041653

1.593286

2.071609

0.478323

37

299.4813

229.4111

0.965993

1.113519

1.107211

1.576788

0.469577

Test set

4

286.5247

208.8337

0.958307

0.924432

0.451786

1.622659

1.170872

5

288.5722

220.7687

0.944413

1.112229

1.184691

1.961825

0.777134

7

288.5722

219.0597

1.02677

0.698291

2.382017

2.447592

0.065575

13

297.0786

222.8824

0.921167

1.175852

2.193125

1.383862

0.809262

14

290.9698

225.6169

0.985946

1.136569

2.037426

1.796752

0.240675

15

290.2124

227.6915

1.001267

1.099253

2.274158

2.029735

0.244423

20

292.6929

219.4861

0.96768

0.769254

1.687529

2.327697

0.640168

21

303.6736

232.168

0.919552

1.157647

1.372912

1.628114

0.255202

22

293.3524

222.7396

0.944523

0.925934

2.089905

2.242083

0.152178

31

301.0308

211.4888

0.657551

1.459484

1.671173

1.106193

0.56498

35

297.6913

217.562

0.898932

1.204206

1.369216

0.97591

0.393306