Table 4.
Calculated SSLR Statistics with p values (in parentheses) for 5 Docking Programs, Native Score and Cscore (unrelaxed) Functions.
| Docking Program / Validation Set |
Native Scorea | F-Score | PMF-Score | G-Score | D-Score | ChemScore |
|---|---|---|---|---|---|---|
| DOCK - ZINC | 212.3 (<.001) | 164.1 (<.001) | 145.8 (<.001) | 312.2 (.220) | 265.6 (.006) | 313.7 (.241) |
| DOCK - Schrödinger | 269.9 (.009) | 211.9 (<.001) | 201.7 (<.001) | 309.4 (.186) | 292.9 (.061) | 322.2 (.382) |
| DOCK - ACD | 183.2 (<.001) | 134.5 (<.001) | 182.6 (<.001) | 281.8 (.025) | 251.2 (.002) | 301.4 (.111) |
| FlexX - ZINC | see F-Scoreb | 244.1 (.001) | 151.3 (<.001) | 331.2 (.568) | 298.0 (.088) | 354.1 (.960) |
| FlexX - Schrödinger | see F-Scoreb | 270.3 (.009) | 204.5 (<.001) | 335.4 (.661) | 316.9 (.290) | 357.6 (.982) |
| FlexX - ACD | see F-Scoreb | 213.7 (<.001) | 190.3 (<.001) | 306.9 (.160) | 273.3 (.012) | 326.7 (.470) |
| Glide - ZINC | 131.4 (<.001) | 152.3 (<.001) | 148.6 (<.001) | 312.1 (.220) | 297.3 (.084) | 305.2 (.143) |
| Glide - Schrödinger | 125.9 (<.001) | 166.7 (<.001) | 192.7 (<.001) | 300.3 (.103) | 310.2 (.196) | 305.5 (.145) |
| Glide - ACD | 141.1 (<.001) | 141.3 (<.001) | 188.0 (<.001) | 312.0 (.219) | 279.2 (.021) | 279.5 (.021) |
| Surflex - ZINC | 112.1 (<.001) | 121.1 (<.001) | 140.0 (<.001) | 360.9 (.993) | 342.9 (.813) | 324.1 (.417) |
| Surflex - Schrödinger | 116.4 (<.001) | 134.4 (<.001) | 205.0 (<.001) | 370.0 (.999) | 363.2 (.997) | 346.7 (.878) |
| Surflex - ACD | 123.1 (<.001) | 132.9 (<.001) | 211.3 (<.001) | 353.5 (.956) | 333.0 (.607) | 325.4 (.443) |
| GOLD - ZINC | 259.6 (.004) | 169.5 (<.001) | 153.4 (<.001) | 349.6 (.916) | 344.5 (.842) | 358.6 (.986) |
| GOLD - Schrödinger | 254.6 (.002) | 203.0 (<.001) | 227.7 (<.001) | 352.3 (.945) | 365.2 (.999) | 360.1 (.991) |
a
SSLR statistics with p values <.05 are considered to have significant improvement over random selection and ordering.
b
F-Score is the native scoring function for the FlexX docking program.