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Table 6 Experimental and predicted LD50 values for the 20 tested molecules with the largest prediction errors

From: ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

No.

Structure

Exp.a

Fingerprints

kNN

RF

SVM

RVM

laGP

MPLE

XGBoost

Cons.b

1

5.957

PubchemFP

3.433

3.349

2.772

3.177

2.962

2.889

2.780

3.052

SubFP

2.286

2.614

2.756

2.534

2.614

2.566

2.533

2.558

2

5.513

PubchemFP

2.590

2.529

2.461

2.694

2.514

2.743

2.638

2.596

SubFP

2.648

2.574

2.912

2.700

2.787

2.551

2.852

2.718

3

5.658

PubchemFP

3.807

2.838

3.307

3.301

3.742

2.948

2.869

3.259

SubFP

3.340

2.777

3.070

2.848

2.867

2.733

3.008

2.949

4

5.406

PubchemFP

1.819

2.830

2.371

2.727

2.481

2.801

3.047

2.582

SubFP

2.976

2.609

2.839

2.637

2.736

2.755

2.662

2.745

5

5.446

PubchemFP

3.057

2.833

2.683

2.789

2.764

2.828

2.991

2.849

SubFP

3.756

2.974

2.897

2.775

2.842

2.972

2.617

2.976

6

5.310

PubchemFP

2.588

2.595

2.589

2.861

1.843

2.817

2.564

2.551

SubFP

2.536

2.609

3.427

3.001

2.943

2.912

2.487

2.845

7

5.307

PubchemFP

4.251

3.110

2.705

2.941

3.333

2.797

2.692

3.118

SubFP

3.171

3.319

3.094

2.487

2.706

2.568

3.074

2.917

8

6.402

PubchemFP

3.136

3.148

2.672

2.915

3.189

3.726

2.868

3.093

SubFP

4.263

3.692

4.778

4.332

4.084

4.073

3.292

4.073

9

6.159

PubchemFP

3.510

3.481

2.882

3.666

3.407

3.075

3.528

3.364

SubFP

3.693

3.885

4.097

3.825

3.771

3.496

4.417

3.883

10

5.170

PubchemFP

2.641

2.758

3.202

3.004

3.119

2.816

2.821

2.909

SubFP

2.944

2.811

3.041

2.976

2.964

2.757

2.999

2.927

11

4.019

PubchemFP

1.302

2.003

2.101

2.018

1.876

2.123

1.960

1.912

SubFP

1.326

1.871

1.944

1.860

2.030

1.955

1.867

1.836

12

4.780

PubchemFP

2.685

2.642

2.686

2.598

2.793

2.529

2.517

2.636

SubFP

2.666

2.548

2.980

2.663

2.640

2.454

2.540

2.642

13

4.762

PubchemFP

2.221

2.610

2.278

2.255

2.129

2.719

2.606

2.403

SubFP

2.861

2.498

2.692

2.854

2.758

2.642

2.563

2.695

14

4.538

PubchemFP

2.284

2.576

2.483

2.533

2.575

2.921

2.165

2.505

SubFP

2.055

2.570

2.747

2.492

2.433

2.818

2.512

2.518

15

5.006

PubchemFP

2.336

3.003

2.825

2.895

3.046

3.151

2.701

2.851

SubFP

2.889

2.945

3.324

2.832

2.789

3.357

2.920

3.008

16

5.225

PubchemFP

3.292

3.740

3.101

3.310

3.369

3.088

3.369

3.324

SubFP

3.580

3.144

3.396

3.200

3.322

2.991

3.153

3.255

17

1.740

PubchemFP

3.764

3.228

2.744

3.348

3.435

2.901

3.180

3.229

SubFP

4.029

3.657

3.312

3.659

4.052

2.756

4.250

3.674

18

2.140

PubchemFP

4.421

3.509

3.397

3.555

3.886

3.466

3.482

3.674

SubFP

4.914

3.898

3.355

3.919

4.375

3.246

3.606

3.902

19

0.291

PubchemFP

2.156

2.179

1.847

1.606

2.095

2.113

2.216

2.030

SubFP

1.923

2.230

1.509

1.760

2.088

2.053

2.192

1.965

20

1.163

PubchemFP

3.159

2.766

2.636

2.635

3.018

2.793

1.973

2.711

SubFP

3.743

2.757

2.547

2.829

3.033

2.669

2.047

2.804

  1. aExperimental LD50
  2. bConsensus prediction