Table 1.
Summary of fragment hits from the SpotXplorer0 pilot library and the ChEMBL database.
| Target | No. hits (SpotXplorer) | No. fragments (ChEMBL)a | Percentage of retrieved pharmacophores | |
|---|---|---|---|---|
| 2-point | 3-point | |||
| 5-HT1A | 8 | 81 | 80.0 | 51.5 |
| 5-HT6 | 11 | 43 | 100 | 87.5 |
| 5-HT7 | 4 | 44 | 64.3 | 46.4 |
| Factor Xa | 8 | 1 | –b | –b |
| Thrombin | 7 | 76 | 78.8 | 54.8 |
| Average | – | – | 80.8 | 60.0 |
Retrieval rates of the pharmacophores found in ChEMBL fragments by the SpotXplorer hit compounds are reported as percentages.
aActive fragments were defined as molecules with 10–16 heavy atoms displaying at least millimolar activity (expressed as IC50, EC50, Ki, or Kd).
bDue to the small number of active fragments in ChEMBL, retrieval rates were not calculated.