ligands Code

QSAR set

Activity

Pred activity

residual

F45

training

4.638

4.529

−0.110

F46

training

4.538

4.420

−0.117

F47

training

4.201

4.420

0.220

F49

training

4.538

4.481

−0.056

F50

training

4.569

4.478

−0.090

F57

training

4.194

4.152

−0.042

F58

training

4.268

4.164

−0.104

F59

training

4.180

4.154

−0.027

F60

training

4.066

4.148

0.083

F61

training

4.114

4.163

0.050

F62

training

4.071

4.156

0.085

F63

training

4.921

4.952

0.031

F64

training

4.959

4.962

0.003

F66

training

4.180

4.283

0.103

F67

training

4.143

4.231

0.089

F68

training

4.301

4.362

0.061

F69

training

4.086

4.138

0.052

F70

training

4.553

4.296

−0.256

F72

training

4.022

4.257

0.235

F74

training

4.187

4.157

−0.030

F1

training

3.921

4.031

0.110

F2

training

3.947

3.931

−0.016

F3

training

3.921

3.940

0.019

F4

training

3.987

3.994

0.007

F5

training

3.979

3.977

−0.002

F6

training

4.125

4.181

0.056

F7

training

4.229

4.150

−0.079

F8

training

4.041

4.041

0.000

F9

training

3.987

3.995

0.008

F10

training

4.252

4.203

−0.049

F11

training

4.091

4.085

−0.006

F13

training

3.975

3.900

−0.075

F14

training

3.914

4.008

0.094

F15

training

3.951

3.947

−0.004

F16

training

3.987

4.005

0.018

F17

training

3.951

3.974

0.023

F18

training

3.900

3.965

0.065

F19

training

3.665

3.571

−0.094

F21

training

3.896

3.888

−0.008

F22

training

3.917

3.924

0.007

F23

training

4.036

3.957

−0.080

F24

training

3.959

3.973

0.015

F25

training

3.903

3.998

0.095

F27

training

3.962

3.951

−0.011

F29

training

3.959

3.941

−0.018

F30

training

3.924

3.930

0.006

F31

training

3.987

3.899

−0.088

F32

training

3.991

4.025

0.033

F33

training

4.027

4.014

−0.013

F34

training

4.268

4.220

−0.047

F35

training

4.032

4.039

0.007

F36

training

4.187

4.183

−0.004

F38

training

4.387

4.354

−0.033

F39

training

4.292

4.280

−0.012

F40

training

4.409

4.356

−0.052

F41

training

4.420

4.370

−0.050

F43

test

4.495

4.376

−0.119

F44

test

4.310

4.420

0.110

F48

test

4.481

4.403

−0.078

F51

test

4.337

4.422

0.085

F52

test

4.174

4.186

0.012

F53

test

4.155

4.103

−0.052

F54

test

4.000

4.134

0.134

F55

test

4.187

4.157

−0.030

F56

test

4.114

4.155

0.042

F65

test

4.886

4.840

−0.046

F71

test

4.420

4.249

−0.171

F73

test

4.143

4.194

0.051

F12

test

4.041

4.080

0.039

F20

test

3.955

3.906

−0.049

F26

test

4.027

4.028

0.002

F28

test

3.943

4.035

0.092

F37

test

4.071

3.946

−0.125

F42

test

4.215

4.195

−0.020