Research Article
Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
Table 1
MDDR activity classes for DS1 dataset.
| Activity index | Activity class | Active molecules | Pairwise similarity (mean) |
| 31420 | Renin inhibitors | 1130 | 0.290 | 71523 | HIV protease inhibitors | 750 | 0.198 | 37110 | Thrombin inhibitors | 803 | 0.180 | 31432 | Angiotensin II AT1 antagonists | 943 | 0.229 | 42731 | Substance P antagonists | 1246 | 0.149 | 06233 | Substance P antagonists | 752 | 0.140 | 06245 | 5HT reuptake inhibitors | 359 | 0.122 | 07701 | D2 antagonists | 395 | 0.138 | 06235 | 5HT1A agonists | 827 | 0.133 | 78374 | Protein kinase C inhibitors | 453 | 0.120 | 78331 | Cyclooxygenase inhibitors | 636 | 0.108 |
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