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Table 3 Scaffolds, IFG and shingles statistics (averaged over 10 runs) for the QED goal-directed experiment for different descriptors and different weights for the entropy term

From: Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization

Optimized descriptor

Entropy weight

Mean QED

Distinct scaffolds

Distinct IFG

Distinct checkmol

Distinct shingles r1

Distinct shingles r2

Distinct shingles r3

None (i.e. QED only)

0

0.944

196

259

25

156

1854

5579

IFG

0.1

0.948

329

467

27

230

2570

6719

 

1

0.947

670

859

44

375

4741

9627

 

10

0.917

771

1221

63

684

6901

12,149

 

100

0.048

648

2526

79

1302

12,902

20,799

 

1000

0.034

607

2479

76

1314

12,714

20,586

Checkmol

0.1

0.948

265

375

32

191

2197

6141

 

1

0.947

372

423

59

284

2985

7113

 

10

0.925

415

470

106

365

3382

7596

 

100

0.391

561

799

137

493

4950

11,006

 

1000

0.074

545

929

140

604

5735

12,379

Shingles r1

0.1

0.948

466

600

38

451

3674

7765

 

1

0.945

718

919

53

801

5978

10,423

 

10

0.767

745

1176

76

2306

10,485

15,164

 

100

0.036

798

1038

58

4681

23,328

30,813

 

1000

0.036

802

1043

60

4802

23,305

30,803