Table 3.
The parameters and statistical correlation coefficients for the residual-QSAR algorithm of Equations (1) and (2), as applied to the molecules of Table 1 in all possible combinations of variables.
|
STRUCTURAL VARIABLES |
a0 | bi0 | R0 | a1 | b1 | R1 | ||
|---|---|---|---|---|---|---|---|---|
| LogP | 5.297587 | -0.007280 | 0.0091 | 5.285636 | 1 | 0.9999 | ||
| POL | 4.712835 | 0.029613 | 0.1832 | 5.285636 | 1 | 0.9831 | ||
| Etot | 4.676954 | -0.000011 | 0.2033 | 5.285636 | 1 | 0.9791 | ||
| LogP, POL | 4.339331 | -0.279746 | 0.072662 | 0.2925 | 5.285636 | 1 | 0.9563 | |
| LogP, Etot | 4.578059 | -0.162902 | -0.000018 | 0.2608 | 5.285636 | 1 | 0.9654 | |
| POL, Etot | 4.679442 | -0.000978 | -0.000012 | 0.2033 | 5.285636 | 1 | 0.9791 | |
| LogP, POL, Etot | 4.341697 | -0.273668 | 0.06646 | -0.000002 | 0.2929 | 5.285636 | 1 | 0.9562 |