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