Table 3.

Results of hierarchical compound filtering.^[a]

Filter step	1st Round	2nd Round
1) available compounds	605230	2262339
2) removal of duplicates	601669	1752298
3) removal of compounds with unwanted functionalities	486453	932081
4) lead-like properties and limited complexity	95469	222552
5) Clustering	33702	89245
6) Visual inspection	29206	55184
7) Purchased	24047	33391

^[a]In the first round only compounds from Chemdiv were considered, in the second round all available compounds from the suppliers listed in Table 1 were filtered.