Table 8.
Top 10 MACCS Fingerprint Features for the Logistic Regression Classification of Orthosteric and Allosteric Ligands on CB1 Receptor
| MACCS index | Number of CB1 orthosteric ligands having this feature | Number of CB1 allosteric ligands having this feature | Representative compounds with the features | ||
|---|---|---|---|---|---|
| Example structure | Category | CAS Registry Number | |||
| 144 | 3 (0.8%) | 19(9.1%) |  |
CB1 allosteric ligand | 1207203-33-5 |
| 76 | 146 (38.8%) | 161 (77.4%) |  |
CB1 allosteric ligand | 1160157-67-4 |
| 130 | 22 (5.8%) | 50 (24.0%) |  |
CB1 allosteric ligand | 1626414-43-4 |
| 84 | 172 (45.7%) | 164 (78.8%) |  |
CB1 allosteric ligand | 1377838-06-6 |
| 115 | 80(21.3%) | 27 (13.0%) |  |
CB1 orthosteric ligand | 942124-70-1 |
| 78 | 109 (29.0%) | 12 (5.8%) |  |
CB1 orthosteric ligand | 903889-18-9 |
| 9 | 322 (85.6%) | 191 (91.8%) |  |
CB1 allosteric ligand | 1207203-44-8 |
| 81 | 126 (33.5%) | 159 (76.4%) |  |
CB1 allosteric ligand | 1207203-74-4 |
| 145 | 34 (9.0%) | 4(1.9%) |  |
CB1 orthosteric ligand | 1034925-58-0 |
| 13 | 274 (72.9%) | 202 (97.1%) |  |
CB1 allosteric ligand | 1626414-47-8 |