From: Mining collections of compounds with Screening Assistant 2
Diverse | Random 1 | Random 2 | |
---|---|---|---|
Scaffold% | 84% | 61% | 63% |
Framework% | 52% | 44% | 44% |
MACCS | |||
Avg. pairwise | 0.44 | 0.48 | 0.48 |
Avg. NN | 0.76 | 0.88 | 0.88 |
Max. sim. | 0.80 | 1.00 | 1.00 |
Pubchem | |||
Avg. pairwise | 0.48 | 0.50 | 0.50 |
Avg. NN | 0.82 | 0.87 | 0.87 |
Max. sim. | 0.98 | 1.00 | 1.00 |
Indigo | |||
Avg. pairwise | 0.26 | 0.29 | 0.29 |
Avg. NN | 0.70 | 0.81 | 0.81 |
Max. sim. | 1.00 | 1.00 | 1.00 |