The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening
Authors/Creators
- 1. Structural Genomics Consortium, University of Toronto, Toronto, Ontario M5G 1L7, Canada
- 2. Univ. Lille, Inserm, CHU Lille, U1286 - INFINITE - Institute for Translational Research in Inflammation, F-59000, Lille, France
- 3. Davenport Research Laboratories, Dept. of Chemistry, University of Toronto, 80 St. George Street, Toronto, ON M5S 3H6, Canada
- 4. Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada
- 5. Department of Chemistry, The University of Winnipeg, 515 Portage Avenue, Winnipeg, MB R3B 2E9, Canada
- 6. Acceleration Consortium, University of Toronto, Toronto, ON, M5S 3H6, Canada
- 7. Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California 94143, United States
- 8. Department of Pharmacology and Toxicology, University of Toronto, Toronto, Ontario M5S 1A1, Canada
Description
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
Files
PCCL_csv_2+2Cycloaddition.zip
Files
(5.2 GB)
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Additional details
Additional titles
- Subtitle (English)
- Pan-Canadian Chemical Library
Related works
- Is new version of
- Dataset: https://zenodo.org/records/10419028 (Other)
Dates
- Submitted
-
2023-12