Table 1 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† | Number of molecules | Total Conformers (median) | Low Energy Conformers (median) | Diverse Conformers (median) | Minimum RMSD to crystal (median) | ||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0.5 Å | 1.0 Å | 1.5 Å | 2.0 Å | 3.0 Å | 0.5 Å | 1.0 Å | 1.5 Å | 2.0 Å | 3.0 Å | ||||
1 | 214 | 3 | 3 | 3 | 1 | 1 | 1 | 1 | 0.18 | 0.40 | 0.45 | 0.45 | 0.45 |
2 | 97 | 36 | 25 | 8 | 2 | 1 | 1 | 1 | 0.34 | 0.54 | 0.74 | 0.80 | 0.80 |
3 | 216 | 72 | 44 | 19 | 4 | 1 | 1 | 1 | 0.39 | 0.70 | 1.02 | 1.06 | 1.06 |
4 | 143 | 1296 | 582 | 96 | 9 | 2 | 1 | 1 | 0.52 | 0.80 | 1.07 | 1.14 | 1.24 |
5 | 86 | 3024 | 1065 | 189 | 24 | 4 | 1 | 1 | 0.60 | 0.82 | 1.14 | 1.31 | 1.34 |
6 | 114 | 186624 | 24317 | 2953 | 192 | 24 | 5 | 1 | 0.71 | 0.90 | 1.21 | 1.49 | 1.78 |
7 | 69 | 34992 | 10679 | 1402 | 139 | 17 | 4 | 1 | 0.66 | 0.83 | 1.14 | 1.44 | 1.73 |