Table 1. Mean and Standard Deviation of Physicochemical Properties of Ligand Sets.
| no. of compounds | molecular weight (g/mol) | no. of rotatable bonds | no. of hydrogen-bond acceptors | no. of hydrogen-bond donors | |
|---|---|---|---|---|---|
| RT activesa | 20 | 371.9 ± 75.3 | 5.2 ± 2.4 | 5.6 ± 2.1 | 1.8 ± 0.8 |
| RT decoysa | 1323 | 280.7 ± 80.6 | 3.4 ± 2.2 | 4.4 ± 2.1 | 1.4 ± 1.3 |
| W191G activesa | 53 | 106.8 ± 13.9 | 1.0 ± 0.9 | 1.7 ± 1.0 | 1.5 ± 1.2 |
| W191G decoysa | 23 | 107.0 ± 30.4 | 1.1 ± 1.1 | 2.3 ± 1.2 | 1.9 ± 1.3 |
a
See Supporting Information for a complete list of X-ray structures, actives, and decoys considered.