Optimized descriptor | Entropy weight | Mean QED | Distinct scaffolds | Distinct IFG | Distinct checkmol | Distinct shingles r1 | Distinct shingles r2 | Distinct shingles r3 |
---|---|---|---|---|---|---|---|---|
None (i.e. QED only) | 0 | 0.944 | 196 | 259 | 25 | 156 | 1854 | 5579 |
IFG | 0.1 | 0.948 | 329 | 467 | 27 | 230 | 2570 | 6719 |
1 | 0.947 | 670 | 859 | 44 | 375 | 4741 | 9627 | |
10 | 0.917 | 771 | 1221 | 63 | 684 | 6901 | 12,149 | |
100 | 0.048 | 648 | 2526 | 79 | 1302 | 12,902 | 20,799 | |
1000 | 0.034 | 607 | 2479 | 76 | 1314 | 12,714 | 20,586 | |
Checkmol | 0.1 | 0.948 | 265 | 375 | 32 | 191 | 2197 | 6141 |
1 | 0.947 | 372 | 423 | 59 | 284 | 2985 | 7113 | |
10 | 0.925 | 415 | 470 | 106 | 365 | 3382 | 7596 | |
100 | 0.391 | 561 | 799 | 137 | 493 | 4950 | 11,006 | |
1000 | 0.074 | 545 | 929 | 140 | 604 | 5735 | 12,379 | |
Shingles r1 | 0.1 | 0.948 | 466 | 600 | 38 | 451 | 3674 | 7765 |
1 | 0.945 | 718 | 919 | 53 | 801 | 5978 | 10,423 | |
10 | 0.767 | 745 | 1176 | 76 | 2306 | 10,485 | 15,164 | |
100 | 0.036 | 798 | 1038 | 58 | 4681 | 23,328 | 30,813 | |
1000 | 0.036 | 802 | 1043 | 60 | 4802 | 23,305 | 30,803 |