Table 4.
Examples of kinase inhibitor core fragments and their occurrences in the unfiltered and filtered library.
| Core Fragment ID | Core fragment | Smarts string | Number of hits | |
|---|---|---|---|---|
| Unfiltered library | Filtered library | |||
| 1 |  |
[n!H0,nX2]1:c2:n:[c!H0]:c:n:c:2:[n!H0,nX2]:c:1 | 0 | 0 |
| 2 |  |
[nX2]1:c:c2:c:c:c:[nX2]:c:2:c:c:1!@[#7!H0] | 6 | 0 |
| 3 |  |
[cH]1nc(cs1)!@C(=O)[#7!H0] | 9 | 5 |
| 4 |  |
[nX2,nH]1[nX2,nH]c(c[cH]1)!@C(=O)[#7!H0] | 223 | 27 |
| 5 |  |
[nX2]1:[cR2](!@[N!H0]):[cR2](!@-C!@#N):[cR2]:[cR2]:[cR2]:1 | 1500 | 254 |
| 6 |  |
[cH]1[cR2][cH]n[cR2]([cR2]1)!@[N!H0] | 13703 | 3403 |