Table 3.
Ensemble outcomes for generic library de novo growth across eight protein families.
| Protein Family | Number of Systems | Avg. Ensemble Size | Overall Re-dock Successi | Top 50 Re-dock Success |
|---|---|---|---|---|
| acetylcholinesterase a | 5 | 9,342 | 24.0% | 69.2% |
| cyclooxygenase b | 6 | 4,874 | 39.3% | 69.7% |
| EGFR c | 5 | 10,060 | 28.1% | 77.2% |
| HIV protease d | 12 | 10,556 | 19.6% | 66.7% |
| HIV reverse transcriptase e | 10 | 7,686 | 34.3% | 88.8% |
| IGF1R f | 4 | 9,925 | 19.6% | 64.5% |
| neuraminidase g | 10 | 7,656 | 27.4% | 60.0% |
| streptavidin h | 5 | 8,706 | 32.2% | 64.8% |
|
|
||||
| All | 57 | 8,589 | 27.9% | 70.5% |
a
PDB codes = 1EVE, 1H22, 1J07, 1Q84, 1ZGC.
b
PDB codes = 1EQG, 1EQH, 1HT5, 1HT8, 1Q4G, 4COX.
c
PDB codes = 2ITP, 2ITT, 2ITY, 2RGP, 3BEL.
d
PDB codes = 1AJV, 1DMP, 1HVR, 1MER, 1MES, 1MET, 1QBS, 2F80, 2F81, 2IDW, 2IEN, 2IEO.
e
PDB codes = 1C1B, 1C1C, 1VRU, 2BE2, 2RKI, 2ZD1, 3BGR, 3DLE, 3 DLG, 3DOL.
f
PDB codes = 2ZM3, 3NW5, 3NW6, 3NW7.
g
PDB codes = 1BJI, 1F8B, 1F8C, 1F8D, 1F8E, 1MWE, 1NNB, 1NNC, 1XOE, 1XOG.
h
PDB codes = 1DF8, 1SRG, 1SRI, 1SRJ, 2IZL.
i
Success defined as 2 Å or less from input geometry.