Table 1. Success Rate (%) of Olaparib (OLA) Binding Pose Prediction Using MD and X-ray Structures.
| system | number of selected structures | docking | single MM-PB/SA | |
|---|---|---|---|---|
| MD | apo-TNKS2-CSol | 12 | 8.0 (1) | 16.0 (2) |
| TNKS2–XAV | 122 | 40.2 (49) | 72.0 (88) | |
| TNKS2–OLA | 7777 | 88.3 (6871) | 98.7 (7678) | |
| X-ray | TNKS2–XAV | failure | failure | |
| TNKS2–OLA | success | success | ||
a
Numerals without and with parentheses in the docking and single MM-PB/SA columns indicate the success rate (%) and the number of success poses using docking and the single MM-PB/SA method, respectively.