Table 1.
Performance of methods on DUD using experimental and modeled structures in cross docking
| Experimental Structures | Modeled Structuresa | |||
|---|---|---|---|---|
| Method (binding database) | Average EF0.01 | P-valueb | Average EF0.01 | P-value |
| FINDSITEX (DrugBank) | 16.89 | 20.05(21.76) | ||
| FINDSITEX (ChEMBL) | 13.78 | 12.69(11.28) | ||
| FINDSITEfilt (PDB) | 22.32 | 21.26(22.44) | ||
| FINDSITEcomb | 27.69 | 23.10 (24.60) | ||
| AUTODOCK Vina | 8.92 | 1.3×10−3 | 2.17 | 1.3×10−4 |
| DOCK 6 | 3.14 | 6.7×10−5 | 3.05 | 1.2×10−3 |
a
Results are the average of DUD-30 targets; numbers in brackets are results for 40 DUD targets.
b
Two-sided p-values of Student-t test between FINDSITEcomb and docking methods.