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

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

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

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.

ISSN: 1758-2946