Table 4 Comparison of different generation strategies
From: CReM: chemically reasonable mutations framework for structure generation
Fragment database & fragment occurrence | Wins (by lower mean SAScore) | Wins (by lower mean SCScore) | Wins (by higher mean novelty) | Wins (by higher mean diversity) | Mean/median number of compounds |
|---|---|---|---|---|---|
ChEMBL & 0 | 29 | 13 | 357 | 347 | 7812/3800 |
ChEMBL & 10 | 44 | 5 | 2 | 47 | 695/323 |
ChEMBL & 100 | 76 | 17 | 1 | 7 | 98/66 |
ChEMBL & 1000 | 229 | 169 | 0 | 4 | 19/15 |
SCScore ≤ 3.5 & 0 | 11 | 16 | 55 | 61 | 5331/2540 |
SCScore ≤ 3 & 0 | 12 | 19 | 29 | 24 | 4031/1898 |
SCScore ≤ 2.5 & 0 | 30 | 56 | 16 | 9 | 2473/1122 |
SCScore ≤ 2 & 0 | 69 | 205 | 40 | 1 | 1040/430 |
Total number of compounds: | 500 | 500 | 500 | 500 | Â |