Inductive Descriptors: 10 Successful Years in QSAR
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
The paper overviews the developments of A New Model of Inductive Effect - an approach introduced 10 years ago for calculation of Tafts substituent constants. The original model enabled accurate quantification of inductive parameters σ* and allowed approaching numerous important theoretical problems associated with inductive and steric interactions. A number of methods derived from the original approach have been reviewed and discussed including those for inductive electronegativity, inductive hardness-softness and inductive partial charges. The practical use of inductive reactivity indices as a novel and effective class of QSAR (quantitative structure-activity relationships) descriptors has been illustrated in the context of QSAR studies of antibacterial activity of organic chemicals and cationic peptides. The further developments and prospective applications of inductive 3D QSAR descriptors in the area of computer-aided drug design have also been discussed. Keywords: qsar, correlation analysis, descriptors, charges, electronegativity, hardness, antimicrobials, antibiotic peptides
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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 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 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 it