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Bulletin of the National Research Centre

Table 6 Calculated descriptors, experimental pIC50, predicted pIC50, and residuals of the arylimidamide-azole hybrids

From: A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors

Comp ID

AATS8p

ATSC3c

VR1_Dzv

SpMin8_Bhv

MDEC-22

pIC50

Pred. pIC50

Residuals

1*

1.2199

0.10142

270.0957

1.058166

19.2253

4.7447

5.1436

 − 0.3988

2

1.1374

0.10337

246.1391

1.059033

21.2696

4.8861

4.8252

0.0609

3

1.1717

0.10146

336.3404

1.074016

23.3487

4.9208

4.8999

0.0210

4*

1.1394

0.10088

274.3332

1.275013

27.5844

6.0000

5.5810

0.4190

5*

1.1366

0.09818

276.4469

1.259531

25.0924

4.8861

5.5593

 − 0.6732

6

1.1171

0.09817

337.6577

1.386533

29.3725

5.8539

5.8772

 − 0.0234

7

1.1436

− 0.0869

276.0232

1.274367

30.1033

5.9208

5.9725

 − 0.0516

8

1.1421

0.08209

274.0999

1.279542

30.1964

5.7696

5.6024

0.1671

9

1.2460

0.13739

285.0252

1.274853

24.4658

5.8861

5.9330

 − 0.0469

10

1.2228

0.11552

283.3093

1.274145

24.6116

5.6778

5.8948

 − 0.2170

11

1.1349

0.21981

294.8321

1.357263

24.4658

5.6576

5.6734

 − 0.0158

12

1.1172

0.19295

304.3565

1.407047

26.6076

5.7212

5.8262

 − 0.1049

13

1.1034

0.15186

313.6883

1.409511

24.4658

6.0132

5.9129

0.1003

14

1.1247

0.16042

291.6092

1.386967

24.6116

5.8239

5.8938

 − 0.0699

15

1.1465

0.13456

300.2214

1.414288

26.6427

6.1367

6.0978

0.0389

16

1.1650

0.09448

309.3355

1.414420

24.6116

6.2366

6.2877

 − 0.0511

17

1.3544

0.11905

545.5559

1.157252

27.1705

5.5850

5.6139

 − 0.0289

18

1.2919

0.11910

1400.000

1.373810

0.00000

6.0044

6.0781

 − 0.0737

19

1.2847

0.25278

562.4740

1.383724

24.0822

6.0862

6.0312

0.0549

20

1.2443

0.25282

785.8467

1.399141

0.00000

6.2218

6.2202

0.0017

21

1.3170

0.18643

592.6294

1.410787

24.0822

6.4815

6.3852

0.0963

22*

1.2801

0.18647

625.0888

1.425862

0.00000

6.5376

6.7457

 − 0.2081

23*

1.2981

0.09132

564.8354

1.354464

23.9122

5.6576

6.3293

 − 0.6717

24

1.2529

0.09137

1670.000

1.389976

0.00000

5.8239

5.8405

 − 0.0166

25*

1.2183

0.02712

583.0883

1.405821

23.9122

5.9208

6.3824

 − 0.4616

26*

1.1929

0.02717

733.2270

1.422312

0.00000

6.8239

6.6885

0.1354

27*

1.2645

0.27261

662.1033

1.366036

23.7602

5.5229

5.7628

 − 0.2399

28*

1.2511

0.20456

728.1258

1.408369

23.7602

5.8539

5.9881

 − 0.1343

29

1.2271

0.27257

972.9505

1.390970

0.00000

5.9208

5.9225

 − 0.0016

30

1.2229

0.20452

986.6988

1.424248

0.00000

6.1612

6.1878

 − 0.0266

31

1.2649

0.05074

751.7122

1.382670

23.7266

6.3372

6.2643

0.0730

32*

1.2287

− 0.0132

1060.000

1.410908

23.7266

6.1079

6.1363

 − 0.0284

33

1.2255

0.05078

810.6949

1.402543

00.0000

6.7212

6.6062

0.1150

34*

1.2017

− 0.0131

773.6185

1.425836

0.00000

6.1135

6.7928

 − 0.6793

35

1.1972

0.01983

967.5941

1.408440

24.8039

6.0269

5.994

0.0328

36

1.1836

− 0.1077

1060.000

1.453531

24.8039

6.3098

6.3436

 − 0.0338

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