Table 1.
Atoms defining the FragMaps and associated scale factors used to calculate the ligand grid free energy (LGFE) scores.
| SILCS type | Scaling Factor (1/natom) | 1st atom type | 2nd atom type | 3rd atom type |
|---|---|---|---|---|
| BENC | 0.167 | 6 C on benzene | ||
| PRPC | 0.333 | 3 C on propane | ||
| ACEO | 0.500 | 2 O on acetate | ||
| ACEC | 1.000 | C on acetate | ||
| GENN | 0.333 | 3 C on propane | 6 C on Benzene | |
| GENN/BENC | 0.167 | 6 C on benzene | ||
| GENN/PRPC | 0.333 | 3 C on propane | ||
| GEND | 0.500 | N(H) on imidazole | N on formamide | |
| GENA | 0.333 | O on formamide | O on acetaldehyde | N on imidazole |
| GEHC | 0.333 | 3 C on imidazole | ||
| MEOO | 1 | O on methanol | ||
| FORN | 1 | N on formamide | ||
| FORO | 1 | O on formamide | ||
| MAMN | 1 | N on methylammonium | ||
| MAMC | 1 | C on methylammonium | ||
| AALO | 1 | O on acetaldehyde | ||
| AALC | 1 | C(=O) on acetaldehyde | ||
| IMIN | 1 | N on imidazole | ||
| IMINH | 1 | N(H) on imidazole |