The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening
Bibliographic record
Abstract
Pan-Canadian Chemical Library This Zenodo repository contains the cheap and druglike subset of the Pan-Canadian Chemical Library (PCCL) project. For more information, visit https://pccl.thesgc.org. PCCL library The PCCL library is splitted by reaction, then by number of heavy atoms. Two types of files are available in zip archives: The SMILES format files, with the SMILES string and their product name, The CSV format file, with all the information generated during their enumeration: reagents, druglike properties, etc. Note: Purchasability is defined according to two integers: 1 for products only composed of BB-50 reagents, and 2 for products composed of BB-40 or BB-50 reagents. Read more about the meaning of these reagents groups in the article below. Citation If you find the PCCL useful or if you use it, please cite our paper: Bedart, C. et al. The Pan-Canadian Chemical Library: A mechanism to open academic chemistry to high-throughput virtual screening. Scientific Data 11, (2024).doi: 10.1038/s41597-024-03443-5
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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 | 0.003 | 0.012 |
| Meta-epidemiology (narrow) | 0.003 | 0.001 |
| Meta-epidemiology (broad) | 0.003 | 0.002 |
| Bibliometrics | 0.007 | 0.020 |
| Science and technology studies | 0.002 | 0.001 |
| Scholarly communication | 0.005 | 0.002 |
| Open science | 0.008 | 0.006 |
| Research integrity | 0.003 | 0.003 |
| Insufficient payload (model declined to judge) | 0.064 | 0.065 |
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".