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Bulletin of the National Research Centre

Table 9 Statistical parameters of the built CoMFA models

From: A combined 2-D and 3-D QSAR modeling, molecular docking study, design, and pharmacokinetic profiling of some arylimidamide-azole hybrids as superior L. donovani inhibitors

Parameters

CoMFA (FFDSEL)

CoMFA (UVEPLS)

PC

5

5

R2

0.9817

0.9839

SDEC

d0.0544

0.0509

F-test

203.39

232.69

Q2LOO

0.6806

0.7539

SDEPLOO

0.2268

0.1991

Q2LTO

0.6660

0.7367

SDEPLTO

0.2319

0.2059

Q2LMO

0.5956

0.6784

SDEPLMO

0.2537

0.2262

Field contributions

  

Steric

0.6819 (68.19%)

0.6896 (68.96%)

Electrostatic

0.3181 (31.81%)

0.3104 (31.04%)

  1. PC—principal components, SDEP—standard error of prediction, F-test—Fischer’s statistics, LOO—leave one out, LTO—leave two out, LMO—leave many out, Q2—cross-validated correlation coefficient, R.2—correlation coefficient, SDEC—standard error of correlation
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