Table 4.
Iso-library composition in terms of number of fragments and torsions compared to baseline libraries.
| iso-lib size | iso-library type | baseline library type | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| all types | HMS/HMS | VOH/VOH | VOH/TAN | generic | ZINC13M | ||||||||
| overalla | uniq-allb | uniq-20b | rec-20c | uniq-all | uniq-20 | rec-20 | uniq-all | uniq-20 | rec-20 | uniq | rec | uniq | |
| sid | 21,519 | 2,637 | 1,429 | 1,418 | 2,551 | 1,352 | 1,347 | 3,154 | 1,689 | 1,668 | 217 | 217 | 38,949 |
| lnk | 9,874 | 1,247 | 800 | 794 | 1,220 | 729 | 727 | 1,281 | 903 | 894 | 146 | 146 | 20,892 |
| scf | 211 | 136 | 115 | 108 | 136 | 116 | 111 | 136 | 116 | 1113 | 19 | 19 | 7,738 |
| total | 31,604 | 4,020 | 2,344 | 2,320 | 3,907 | 2,197 | 2,185 | 4,571 | 2,708 | 2,675 | 382 | 382 | 67,579 |
| tors | 10,844 | 10,844 | 10,844 | 5,695 | 10,844 | 10,844 | 6,121 | 10,844 | 10,844 | 5,555 | 10,844 | 4,412 | 10,844 |
a
Total number of sidechains, linkers, scaffolds, and torsions in the three iso-library types is identical.
b
Number of unique (uniq) sidechains, linkers, scaffolds, and torsions (abbreviated tors) in each iso-library for all (up to 100 max) and the top 20 fragments.
c
Number of recovered (abbreviated rec) sidechains, linkers, scaffolds, and torsions using different iso-libraries (using the top uniq-20 fragments) for de novo design from simulations across 57 proteins (15 seed anchors each).