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Table 4 A summary of the statistics of the QSAR models for activity against M. bovis

From: Quantitative structure-activity relationship of molecules constituent of different essential oils with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium bovis

Parameter Structure-activity relationship Parameter Property-Activity Relationship
Model 2 Model 3 Model 4 Model 2 Model 3 Model 4
n 25 25 25 n 25 25 25
Q2 76.94 75.12 72.31 Q2 70.25 70.64 69.51
R2 79.89 79.10 77.06 R2 76.89 74.43 72.54
F 12.7 12.3 10.9 F 10.0 8.7 7.9
s 0.198 0.201 0.210 s 0.209 0.219 0.227
Contributions (%) Contributions (%)
nCp - 0.1381 -- - 0.0921 UNIP 0.1095 0.1052 0.0609
nCconj 0.0893 0.0557 0.0611 Hy - 1.3558 - 1.3505 - 0.9442
nArOH 1.3088 1.0765 0.9820 AlogP 0.4974 -- --
nOH 0.6965 -- -- AlogP2 -- 0.0831 --
nR = Ct -- 0.0968 -- EHOMO -- -- - 0.2230
HAcc -- 0.3346 0.2500 m - 0.2835 - 0.2653 - 0.1215
Intercept - 1.2011 - 1.7189 - 1.5389 Intercept 0.0065 0.6590 2.3500
  1. n Number of systems evaluated, Q2 The square of the coefficient of cross-validation, R2 The square of the correlation coefficient, s standard deviation, F Fisher statistic
  2. Physicochemical, structural, topological and constitutional descriptors: nCp Number of terminal primary C (sp3), nCconj Number of non-aromatic conjugated C (sp2), nArOH Number of fenólico groups, nOH Number of hydroxyl groups, nR = Ct Number of aliphatic tertiary C(sp2), HAcc Number of acceptor atoms for H-bonds (N,O,F), UNIP Unipolarity, AlogP Ghose-Crippen octanol-water partition coeff., AlogP2 Squared Ghose-Crippen octanol-water partition coeff., E HOMO Energy of the HOMO orbital, m Dipole moment