Table 2 The number of distinct fragments and corresponding contexts in databases generated from the whole ChEMBL data set and its PAINS-less subset
From: CReM: chemically reasonable mutations framework for structure generation
Radius | ChEMBL | PAINS-less ChEMBL |
|---|---|---|
1 | 35,833,160 | 34,240,810 |
2 | 41,676,473 | 39,800,734 |
3 | 51,730,960 | 49,403,630 |
4 | 62,821,316 | 59,971,431 |
5 | 74,168,168 | 70,717,996 |