Development and Validation of Quantitative Structure-Activity Relationship Models for Compounds Acting on Serotoninergic Receptors
Table 4
Regression models for the correlation between values of biological activity (, , ) and chromatographic data and molecular descriptors.
Equation no.
R
c
R 2d
F
e
s
f
p
g
n
h
(1)a
0.83
0.68
7.4815
0.6687
0.0019
19
(2)b
0.73
0.53
4.0085
0.8087
0.0226
19
(3)
0.83
0.69
11.0470
0.6387
0.0004
19
(4)a
a − bHD + c log P + dC-S5 + e
0.78
0.60
5.3183
0.7462
0.0081
19
(5)b
0.90
0.80
14.6095
0.5272
0.0001
19
=
(6)a
a − bC-S4 + cC-S5
0.92
0.84
26.6280
0.3654
0.0001
13
(7)b
0.68
0.46
4.2261
0.6766
0.0467
13
(8)
a + b log D –
0.77
0.57
6.7003
0.6008
0.0142
13
(9)a
a − bC-S4 + cC-S5 d
0.93
0.86
19.2116
0.3560
0.0003
13
(10)b
0.77
0.60
7.4952
0.5814
0.0103
13
=
(11)a
0.61
0.37
2.3231
1.0017
0.1267
16
(12)b
0.83
0.69
8.8524
0.7026
0.0022
16
(13)
a + b− cμ + d
0.83
0.69
8.8893
0.7073
0.0022
16
(14)a
0.83
0.68
8.6594
0.7080
0.0025
16
(15)b
0.88
0.78
14.0194
0.5934
0.0003
16
aChromatographic parameters from the experiment in RP2 TLC DSA system. bChromatographic parameters from the experiment in RP2 TLC DSB system. cThe correlation coefficient. dThe coefficient of determination. eThe variance ratio F. fThe standard error of estimate. gThe significance level of the equation. hThe number of compounds used to derive the regression equation.
