Skip to main content

Table 3 MDDR activity classes used in the virtual screening experiments.

From: Evaluation of a Bayesian inference network for ligand-based virtual screening

Activity class Active molecules Pairwise similarity
Renin inhibitors 1130 0.573 0.11
HIV protease inhibitors 750 0.446 0.12
Thrombin inhibitors 803 0.419 0.13
Angiotensin II AT1 antagonists 943 0.403 0.10
Substance P antagonists 1246 0.399 0.11
5HT3 antagonists 752 0.351 0.12
5HT reuptake inhibitors 359 0.345 0.12
D2 antagonists 395 0.345 0.10
5HT1A agonists 827 0.343 0.10
Protein kinase C inhibitors 453 0.323 0.14
Cyclooxygenase inhibitors 636 0.268 0.09
  1. The three columns in each table give the number of actives in the class and the mean and the standard deviation of the inter-molecular similarities for all the molecules in the chosen class.