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Table 3 A summary of the statistics QSAR models for activity against M. tuberculosis

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 70.50 69.25 67.25 Q2 81.25 79.13 78.16
R2 77.83 77.54 77.54 R2 87.69 87.08 87.08
F 12.3 12.1 12.1 F 24.9 23.6 23.6
s 0.260 0.261 0.261 s 0.160 0.164 0.164
Contributions (%) Contributions (%)
nCrt 0.1678 -- -- MlogP 0.4824 0.4559 0.4559
nCq -- 0.3001 -- MV 0.0281 0.0283 0.0283
nCrq -- -- 0.3001 ELUMO 0.1889 -- 0.1877
nR = Cp 0.3635 0.3657 0.3657 Se -- - 0.1144 - 0.1144
nArOH 1.0495 1.0570 1.0570 Qtot - 0.0175 -- --
nRCO – 1.1609 – 1.0026 – 1.0026 A -- - 0.1877 --
Intercept – 0.9395 – 0.9470 – 0.9470 Intercept 3.0240 2.2534 2.2534
  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: nCrt number of ring tertiary C (sp3), nCq number of total quaternary C (sp3), nCrq number of ring quaternary C (sp3), nR = Cp number of terminal primary C (sp2), nArOH number of phenolic groups, nRCO number of ketone groups, E LUMO Energy LUMO orbital, MlogP Moriguchi octanol-water partition coeff., MV Molar Volume, Se sum of atomic Sanderson electronegativities (scaled on Carbon atom), Qtot total absolute charge), A Electron Affinity