A beginner's guide to <sup>19</sup>F NMR and its role in drug screening
Bibliographic record
Abstract
The structural biology renaissance has created new opportunities for both understanding mechanisms of action of many dynamic protein complexes and advancing drug discovery. 19F NMR can play a key role in both protein and ligand nuclear magnetic resonance (NMR). In particular, by judiciously labeling the protein target with CF3 reporters, functional states can be monitored as a function of ligand or drug candidate so as to understand their mechanism of action or response. At the same time, fragment-based drug discovery (FBDD) using fluorinated libraries enables the rapid detection of binders and their elaboration toward lead compounds. Future studies will likely employ fluorinated tags with improved chemical shift sensitivity and reporters that can be biosynthetically incorporated via AMBER stop codon technologies. At the same time, FBDD will be greatly improved by promising new fluorinated libraries in combination with improved computational methods for predicting lead compounds.
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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 | 0.002 | 0.003 |
| Meta-epidemiology (narrow) | 0.002 | 0.002 |
| Meta-epidemiology (broad) | 0.002 | 0.001 |
| Bibliometrics | 0.003 | 0.002 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.002 | 0.002 |
| Research integrity | 0.004 | 0.005 |
| Insufficient payload (model declined to judge) | 0.130 | 0.130 |
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".