Table 3.
Summary statistics of structure–activity relationship (SAR) clusters
| 3-D clusters | 2-D clusters | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| ST ST-opt | ComboT ST-opt | CT CT-opt | ComboT CT-opt | |||||||
| s | s | s | s | s | ||||||
| Assay-centric clusters | ||||||||||
| # Compounds per cluster | 4.0 | 5.2 | 5.3 | 7.8 | 5.9 | 9.5 | 5.4 | 8.3 | 8.2 | 13.8 |
| # Conformers per cluster | 5.8 | 11.5 | 10.3 | 25.4 | 18.3 | 48.2 | 12.2 | 32.0 | – | – |
| # Clusters per compound | 18.6 | 67.7 | 18.3 | 80.4 | 12.4 | 51.1 | 16.2 | 70.8 | 4.6 | 18.8 |
| # Clusters per UID | 14.1 | 55.8 | 10.6 | 48.9 | 6.4 | 29.3 | 9.1 | 42.3 | 1.7 | 6.3 |
| Target-centric clusters | ||||||||||
| # Compounds per cluster | 4.7 | 9.0 | 6.7 | 14.5 | 7.9 | 19.2 | 6.9 | 15.8 | 13.7 | 33.8 |
| # Conformers per cluster | 6.3 | 18.4 | 11.4 | 40.8 | 21.4 | 84.9 | 13.6 | 52.8 | – | – |
| # Clusters per compound | 11.8 | 39.9 | 12.4 | 47.0 | 8.7 | 31.0 | 11.1 | 41.3 | 2.7 | 8.9 |
| # Clusters per UID | 237.0 | 463.0 | 194.8 | 389.9 | 114.6 | 232.0 | 167.7 | 340.6 | 20.8 | 40.5 |
| Pathway-centric clusters | ||||||||||
| # Compounds per cluster | 4.7 | 8.7 | 6.5 | 13.7 | 7.4 | 18.1 | 6.6 | 14.8 | 13.5 | 35.1 |
| # Conformers per cluster | 6.4 | 17.9 | 11.1 | 37.2 | 19.4 | 79.1 | 12.9 | 47.4 | – | – |
| # Clusters per compound | 41.5 | 119.9 | 43.2 | 121.1 | 31.3 | 93.1 | 39.1 | 110.8 | 9.8 | 26.3 |
| # Clusters per UID | 472.8 | 774.1 | 400.0 | 683.9 | 253.6 | 439.7 | 351.5 | 607.2 | 44.9 | 70.2 |
Symbols and s indicate the average and standard deviation, respectively. UID represents AID, GI, and BSID for assay-, protein-, and pathway-centric clusters, respectively. Statistics exclude singleton clusters.