Table 3 The standard error of the mean. Percentage of actives recalled in the top 1% and top 5% of the ranked validation sets, precision of predicted positives, area under the Receiver Operating Characteristic curve, F-measure and the Matthews Correlation Coefficient. All results are calculated over ten different runs and are based on the validation sets. The standard error values at the 95% confidence level were calculated over the ten different runs and ten classes.

Recall 1%

Hybrid

0.000

3.090

1.319

1.020

0.812

1.010

0.566

1.585

0.962

4.339

3.924

MACCS

0.255

1.944

3.142

1.092

4.183

1.000

0.381

1.330

4.379

0.000

5.679

USR

2.652

4.242

1.612

1.369

0.972

0.710

0.837

2.106

0.665

2.722

4.025

UF4

2.115

5.080

1.934

1.482

0.764

0.616

0.765

1.374

0.637

5.556

4.171

UF5

0.015

0.018

0.017

0.015

0.005

0.002

0.006

0.011

0.002

0.000

4.131

Recall 5%

Hybrid

0.000

2.010

0.774

0.614

0.450

0.949

0.386

1.164

0.794

3.333

2.520

MACCS

0.000

2.307

1.373

0.442

2.836

0.912

0.220

1.037

6.719

2.668

5.395

USR

1.722

3.442

1.886

1.231

1.403

0.749

1.169

1.195

0.966

6.667

3.959

UF4

1.805

3.105

1.404

1.609

0.733

0.917

1.023

2.633

1.040

5.693

3.772

UF5

0.012

0.027

0.010

0.019

0.004

0.003

0.007

0.016

0.003

0.027

4.677

Precision

Hybrid

0.004

0.020

0.059

0.099

0.005

0.009

0.034

0.009

0.012

0.037

0.033

MACCS

0.010

0.014

0.018

0.043

0.026

0.022

0.008

0.030

0.036

0.000

0.064

USR

0.005

0.034

0.015

0.018

0.010

0.015

0.013

0.033

0.002

0.000

0.038

UF4

0.017

0.017

0.007

0.019

0.009

0.005

0.020

0.033

0.028

0.000

0.048

UF5

0.066

0.104

0.056

0.061

0.022

0.028

0.035

0.068

0.015

0.000

0.042

AUC

Hybrid

0.000

0.009

0.002

0.005

0.003

0.002

0.001

0.003

0.004

0.019

0.024

MACCS

0.000

0.002

0.002

0.004

0.002

0.002

0.001

0.003

0.003

0.015

0.027

USR

0.000

0.011

0.004

0.003

0.001

0.001

0.001

0.006

0.001

0.011

0.027

UF4

0.000

0.010

0.004

0.004

0.002

0.000

0.001

0.007

0.001

0.015

0.028

UF5

0.000

0.011

0.008

0.013

0.004

0.004

0.006

0.028

0.007

0.025

0.025

F-measure

Hybrid

0.003

0.016

0.035

0.052

0.003

0.002

0.027

0.006

0.004

0.019

0.047

MACCS

0.006

0.021

0.008

0.015

0.012

0.009

0.007

0.017

0.010

0.000

0.061

USR

0.003

0.014

0.009

0.004

0.003

0.003

0.003

0.007

0.001

0.000

0.022

UF4

0.006

0.015

0.006

0.010

0.003

0.003

0.003

0.006

0.001

0.001

0.033

UF5

0.016

0.059

0.020

0.019

0.016

0.008

0.013

0.019

0.006

0.000

0.024

MCC

Hybrid

0.914

0.580

0.828

0.727

0.711

0.468

0.830

0.708

0.316

0.257

0.044

MACCS

0.006

0.025

0.008

0.015

0.011

0.009

0.007

0.016

0.010

0.000

0.060

USR

0.116

0.315

0.183

0.252

0.372

0.081

0.237

0.130

0.075

0.001

0.023

UF4

0.188

0.511

0.251

0.383

0.455

0.085

0.244

0.150

0.077

0.019

0.033

UF5

0.019

0.064

0.013

0.018

0.010

0.007

0.011

0.025

0.010

0.001

0.026