Evaluation of contribution of different molecular fragments on antibacterial activity of Schiff bases of indole-3-aldehyde based on QSAR study
Bibliographic record
Abstract
The paper describes the QSAR analysis of a series of 22 Schiff bases of indole-3-aldehyde employing the Hansch approach. Various physicochemical and steric parameters were calculated using the Chem 3D package of molecular modeling Software Chemoffice 2004. QSAR models were generated employing the sequential multiple regression method. Models were validated using leave-one-out and bootstrapping methods. Results obtained show that dipole–dipole energy, LUMO, and total energy play an important role, as their positive contribution is seen in the models. Findings of the present study reveal that substituents that cause increase in flexibility, a decrease in polarity, and electron withdrawing in nature are favorable for antibacterial activity of Schiff bases.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".