Table I.
Integrated Success Rates of Selected Potentials and Combinations Thereof
| Terms | #Terms | ISR | |
|---|---|---|---|
| Individual potentials | ZRANK scoring function | 1 | 0.350 |
| ZDOCK scoring function | 1 | 0.349 | |
| ZKS/a | 1 | 0.121 | |
| ZKS | 1 | 0.140 | |
| TB | 1 | 0.288 | |
| LLS | 1 | 0.194 | |
| GSVB | 1 | 0.072 | |
| ZRANK combined with ZDOCK terms and reoptimized | ZRANK terms | 6 | 0.333 |
| ZRANK terms + ZDOCK_VDW/a | 6 | 0.299 | |
| ZRANK terms + ZDOCK_VDW/r | 6 | 0.338 | |
| ZRANK terms + ZDOCK_Elec | 6 | 0.327 | |
| ZRANK terms + IFACE(ZD) | 6 | 0.407 | |
| ZRANK terms + IFACE(ZRa) | 6 | 0.401 | |
| ZRANK terms + ZDOCK_VDW/a + ZDOCK_VDW/r | 7 | 0.341 | |
| ZRANK terms with pair potentialsb | ZRANK terms + ZKS/a + #ZKS/a | 7 | 0.412 |
| ZRANK terms + ZKS + #ZKS | 7 | 0.402 | |
| ZRANK terms + TB + #TB | 7 | 0.388 | |
| ZRANK terms + LLS + #LLS | 7 | 0.380 | |
| ZRANK terms + GSVB + #GSVB | 7 | 0.354 | |
| ZRANK terms with CJc | ZRANK terms + CJ(ZKS/a) + #CJ(ZKS/a) | 7 | 0.373 |
| ZRANK terms + CJ(ZKS) + #CJ(ZKS) | 7 | 0.378 | |
| ZRANK terms + CJ(TB) + #CJ(TB) | 7 | 0.360 | |
| ZRANK terms + CJ(LLS) + #CJ(LLS) | 7 | 0.366 | |
| ZRANK terms + CJ(GSVB) + #CJ(GSVB) | 7 | 0.349 | |
| Combine best terms | ZRANK terms + IFACE + ZKS/a + #ZKS/a | 8 | 0.425 |
| ZRANK terms + IFACE + CJ(ZKS/a) + #CJ(ZKS/a) | 8 | 0.408 | |
| ZRANK terms + IFACE + ZKS/a + #ZKS/a + CJ(ZKS/a) + #CJ(ZKS/a) | 10 | 0.419 |
Entries in bold are emphasized in the text.
a
In the ZRANK framework, evaluated using exact positions and not using the ZDOCK grid.
b
Terms starting with ‘#’ denote the number of pair-wise interactions.
c
CJ calculated with contact defined as in the pair potentials.