Table 4 The enrichment factors, BEDROC, and AUC ROC scores evaluated for the anti-HIV dataset.

3DZD

Correlation coefficient

4

1.887

1.298

0.0241

0.0485

0.421

6

1.996

1.334

0.0261

0.0500

0.423

8

2.006

1.297

0.0260

0.0490

0.430

10

1.932

1.208

0.0252

0.0461

0.435

12

2.006

1.297

0.0260

0.0490

0.430

14

1.796

1.146

0.0238

0.0440

0.444

Euclidean (D_E)

4

1.546

1.307

0.0199

0.0471

0.411

6

1.634

1.292

0.0213

0.0473

0.416

8

1.725

1.301

0.0225

0.0477

0.427

10

1.737

1.255

0.0227

0.0464

0.435

12

1.728

1.301

0.0226

0.0477

0.427

14

1.723

1.263

0.0227

0.0470

0.455

Manhattan (D_M)

4

1.561

1.281

0.0199

0.0466

0.412

6

1.643

1.267

0.0212

0.0463

0.418

8

1.735

1.250

0.0224

0.0462

0.431

10

1.742

1.201

0.0226

0.0448

0.442

12

1.740

1.251

0.0224

0.0462

0.431

14

1.720

1.222

0.0226

0.0461

0.463

USR

Correlation coefficient

12

1.778

1.248

0.0229

0.0461

0.417

16

1.706

1.357

0.0222

0.0480

0.422

D_E

12

1.955

1.301

0.0256

0.0486

0.392

16

1.983

1.296

0.0261

0.0485

0.386

D_M

12

2.057

1.403

0.0268

0.0515

0.395

16

2.045

1.335

0.0268

0.0497

0.386

SIMCOMP

(Maximal Common Subgraph)

-

2.735

1.277

0.0383

0.0528

0.477

Atom Count

-

-

1.972

1.581

0.0248

0.0562

0.422