A: PLS equation
PLS components PLS coefficient (s.e.)a
Component-1 -0.234 (0.025)
Component-2 0.207 (0.039)
Component-3 -0.079 (0.039)
Component-4 0.149(0.072)
Constant 7.423
B: MLR-like PLS equation
S. No. Descriptor MLR-like coefficient (f.c.)b Order
1 S3K 0.500(0.077) 8
2 CIC1 -0.060(-0.008) 13
3 SEigZ 0.038(0.005) 14
4 SEigm 0.023(0.003) 15
5 BELv6 0.523(0.086) 6
6 BELe1 -0.268(-0.042) 12
7 BELp6 0.496(0.083) 7
8 GGI3 -0.623(-0.093) 4
9 ATS5m 0.414(0.060) 10
10 MATS4m 0.909(0.110) 3
11 nCs 0.313(0.044) 11
12 nNR2 -0.745(-0.114) 2
13 C-006 0.689(0.089) 5
14 C-025 -0.837(-0.122) 1
15 N-075 0.294(0.063) 9
  Constant    6.276  
C: PLS regression statistics Values
n 40
r 0.883
s 0.392
F 31.081
q2LOO 0.709
q2L5O 0.710
r2Test 0.771
aRegression coefficient of PLS factor and its standard error. bCoefficients of MLRlike 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
Table 3: PLS and MLR-like PLS models from the descriptors of five parameter CPMLR models for MMP-13 inhibition activity.