Table 3 Statistics of the initial ChEMBL data set and filtered ones by SCScore values and the number of the resulting distinct fragment and context pairs
From: CReM: chemically reasonable mutations framework for structure generation
Data set | Number of compounds | Number of distinct fragments & contexts of radius 3 |
|---|---|---|
ChEMBL | 1,557,992 | 51,730,960 |
SCScore <= 3.5 | 552,162 | 20,514,883 |
SCScore <= 3 | 284,461 | 10,661,179 |
SCScore <= 2.5 | 111,365 | 4,091,634 |
SCScore <= 2 | 27,916 | 951,993 |