Skip to main content

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 setNumber of compoundsNumber of distinct fragments & contexts of radius 3
ChEMBL1,557,99251,730,960
SCScore <= 3.5552,16220,514,883
SCScore <= 3284,46110,661,179
SCScore <= 2.5111,3654,091,634
SCScore <= 227,916951,993