Table 1. Top Five δ Receptor Conformationally Sampled Pharmacophore Models That Define the Final Predictive Modela.
model # | a | X1 | b | X2 | c | R2 | p-value | correlation coefficient |
---|---|---|---|---|---|---|---|---|
1 | 0.465 | AB | 0.514 | BN | 0.028 | 0.962 | 0.00005 | 0.815 |
2 | 0.730 | AB | 0.235 | ANB | –0.031 | 0.919 | 0.00054 | 0.519 |
3 | 0.760 | AB | 0.187 | BAN | –0.026 | 0.911 | 0.00071 | 0.442 |
4 | 0.749 | AB | 0.182 | ABN | –0.037 | 0.893 | 0.00121 | 0.603 |
5 | 1.094 | BN | –0.196 | ANB | 0.108 | 0.890 | 0.00133 | 0.797 |
Multiple regression equations, efficacy = aX1 + bX2 + c. N represents the basic nitrogen, A is the aromatic ring and B is the hydrophobic group, as shown in Figure S1 of the Supporting Information. X1 and X2 are overlap integrals with respect to the reference compound, while a and b are coefficients for variables X1 and X2 and c is the y-intercept in the regression equations. R2 is the goodness of fit, p-value is the significance of models, and correlation coefficients between X1 and X2 overlap coefficients.