Topological Features in Profiling the Antimalarial Activity Landscape of Anilinoquinolines: A Multipronged QSAR Study
Table 5
MLR-like PLS models from the combined as well as common descriptors of CP-MLR and GA approaches (Table 4) for the antimalarial activity (pIC50) of anilinoquinolines (Table 2).
S. no.
Descriptor
MLR-like coeff (f.c)a
(CP-MLR)(GA)b
(CP-MLR)(GA)c
1
MATS4m
12.491 (0.058)
25.075 (0.143)
2
MATS8m
−1.965 (−0.015)
3
MATS5e
−0.708 (−0.027)
4
MATS7e
−2.605 (−0.143)
−2.520 (−0.169)
5
nNR2
0.079 (0.043)
6
H-047
−0.001 (−0.003)
7
H-052
0.049 (0.109)
0.110 (0.297)
8
RDF085p
0.005 (0.026)
9
Mor15m
0.093 (0.018)
10
Mor17p
−0.518 (−0.112)
11
Mor30p
−1.395 (−0.151)
−1.601 (−0.212)
12
E1m
−0.390 (−0.033)
13
E2m
0.623 (0.054)
14
R6m
−0.819 (−0.025)
15
R7m
−2.268 (−0.067)
−4.961 (−0.180)
16
R7m+
−2.749 (−0.018)
17
R6e+
19.530 (0.059)
18
RTe+
−1.080 (−0.037)
Constant
−2.821
−16.535
Statistics
50
50
0.731
0.638
0.361
0.418
41.68
27.04
0.688
0.582
0.687
0.571
SPRESS
0.388
0.450
SEDP
0.373
0.431
0.676
0.510
(max)
0.115 (0.374)
0.089 (0.236)
oefficients of MLR-like PLS equation in terms of descriptors for their original values; f.c is fraction contribution of regression coefficient, computed from the normalized regression coefficients obtained from the autoscaled (zero mean and unit s.d) data.
bCombined descriptors of CP-MLR and GA.
cDescriptors common to CP-MLR and GA.
