Table 2 Results for Multiconf-DOCK showing the relationship between the number of rotatable bonds, the number of conformers generated and the minimum RMSD to the crystal structure.
From: Confab - Systematic generation of diverse low-energy conformers
Rotatable bonds | Diverse Conformers (median) | Minimum RMSD to crystal (median) | ||||
|---|---|---|---|---|---|---|
1.0 Å | 1.5 Å | 2.0 Å | 1.0 Å | 1.5 Å | 2.0 Å | |
1 | 1 | 1 | 1 | 0.34 | 0.40 | 0.40 |
2 | 3 | 1 | 1 | 0.50 | 0.67 | 0.71 |
3 | 2 | 1 | 1 | 0.68 | 0.78 | 0.81 |
4 | 9 | 3 | 1 | 0.76 | 0.97 | 1.05 |
5 | 14 | 4 | 2 | 0.85 | 1.03 | 1.28 |
6 | 43 | 15 | 5 | 1.08 | 1.23 | 1.37 |
7 | 21 | 8 | 3 | 1.04 | 1.24 | 1.40 |