Computationally-Assisted Discovery and computationalNMR Assignment of a Highly-binding PXR NaturalDiterpenoids
Bibliographic record
Abstract
We report here the orchestration of molecular ion networking (MoIN) and a set of computationally assisted structural elucidation approaches in the discovery of a new class of 4,5-seco-abietane diterpenoids that possess anti-inflammatory bioactivity targeting the pregnane X receptor (PXR). Rubescens A represents the first in a new class of 4,5-seco-abietane diterpenoids, discovered from Isodon. rubescens (I. rubescens). The molecule was discovered with the guidance of molecular ion networking (MoIN) analysis and untargeted pull down experiment. The structure was elucidated and determined using extensive spectroscopic analysis in conjunction with computationally assisted quantifiable structure elucidation tools. In the docking study, Rubescens A binds well to PXR, COX-2 and ATP binding domain of some protein kinases involved in inflammatory pathways.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".