Research Article
A Derived QSAR Model for Predicting Some Compounds as Potent Antagonist against Mycobacterium tuberculosis: A Theoretical Approach
Table 6
Validation parameters for each model using multilinear regression (MLR).
| S/NO | Validation Parameters | Formula | Threshold | Model 1 | Model 2 | Model 3 | Model 4 |
| Internal Validation | | | 1 | Friedman LOF | | | 0.03167 | 0.03253 | 0.03561 | 0.04567 | 2 | R-squared | | | 0.9265 | 0.8765 | 0.8454 | 0.8123 | 3 | Adjusted R-squared | | | 0.9045 | 0.8464 | 0.8277 | 0.7800 | 4 | Cross validated R-squared ( | | | 0.8512 | 0.8154 | 0.7574 | 0.7245 | 5 | Significant Regression | | | Yes | Yes | Yes | Yes | 6 | Critical SOR F-value (95%) | | | 3.6465 | 3.6542 | 3.75443 | 3.8743 | 7 | Replicate points | | | 0 | 0 | 0 | 0 | 8 | Computed observed error | | | 0 | 0 | 0 | 0 | 9 | Min expt. error for non-significant LOF (95%) | | | 0.03432 | 0.0354 | 0.04632 | 0.0485 | Model Randomization
| | | 10 | Average of the correlation coefficient for randomized data () | | | 0.3866 | 0.3265 | 0.4644 | 0.4875 | 11 | Average of determination coefficient for randomized data ( | | | 0.1465 | 0.1843 | 0.2541 | 0.2533 | 12 | Average of leave one out cross-validated determination coefficient for randomized data ( ) | | | -1.3325 | -1.3522 | -1.4023 | -1.4854 | 13 | Coefficient for Y-randomization (c | | | 0.7443 | 0.7103 | 0.6587 | 0.5873 | External validation
| | | 14 | Slope of the plot of Observed activity against Calculated activity values at zero intercept | | 0.85<k<1.15 | 1.0016 | 1.04732 | 1.0054 | 1.1134 | 15 | Slope of the plot of Calculated against Observed activity at zero intercept | | 0.85<k<1.15 | 0.81233 | 0.9432 | 0.6432 | 0.96433 | 16 | | | <0.3 | 0.01643 | 0.07433 | 0.05322 | 0.04324 | 17 | | | <0.1 | 0.00243 | 0.00573 | 0.07843 | 0.0643 | 18 | | | <0.1 | 0.05332 | 0.06453 | 0.07637 | 0.8633 | 19 | | | | 0.8034 | 0.75433 | 0.6765 | 0.6123 |
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