Characterisation of the Molecular Lipophilicity of a Series of Seven Benzymidazolyl-Chalcone Molecules with Anthelmintic Activities
Bibliographic record
Abstract
The aim of this work is to develop and improve anthelmintics that can contribute effectively to the control of certain new and resistant races of nematodes in the treatment of parasitic diseases in humans. This situation is of increasing concern to the agricultural, medical and health communities. The research carried out is particularly interested in the determination of the lipophilicity of a series of substituted molecules of the benzymidazolyl-chalcone family, molecules with proven activity against worms. This work has enabled us to predict and better understand their biological activities (antihistamines, antifungals, antiallergics, antibacterials and antivirals). It has also allowed us to identify the best anthelmintics that offer a broad spectrum of action, a high degree of efficacy, a good safety margin and a high degree of flexibility of use in order to limit resistance problems. The REKKER, KLOPMAN and IROFF methods and the MOLINSPIRATION software were used to determine the lipophilicity of these molecules. The values obtained for the partition coefficients revealed that these molecules are naturally lipophilic. These results allow us to appreciate the important role of molecular lipophilicity calculation methods in determining the mode of action of bioactive molecules.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 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) | 0.002 | 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 source (direct Gemma or distilled Codex), 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".