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Table 1 The optimal and the worst number of models included in the SIFt profiles in terms of classification effectiveness

From: Multiple conformational states in retrospective virtual screening – homology models vs. crystal structures: beta-2 adrenergic receptor case study

Template Actives vs. true inactives Actives vs. DUD Actives vs. ZINC
Optimal number of receptors The number of receptors with min MCC Optimal number of receptors The number of receptors with min MCC Optimal number of receptors The number of receptors with min MCC
5-HT1BR 20 4 18 4 8 3
5-HT2BR 18 3 18 3 19 3
A2AR 19 3 20 3 20 3
Beta1R 17 10 20 6 20 3
CXCR4R 10 4 15 3 19 6
D3R 20 3 20 3 15 3
H1R 20 5 20 3 20 4
M2R 20 3 20 3 20 3
M3R 20 3 20 3 18 3
Crystal structures 8 3 6 3 9 3