Pan-Canadian Chemical Library

This GitHub repository contains all information related to the Pan-Canadian Chemical Library (PCCL) project. For more information, visit https://pccl.thesgc.org.

Citation

If you find the PCCL useful or if you use it, please cite our paper:

Bedart, C. et al. A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening. ChemRxiv (2023).
doi:10.26434/chemrxiv-2023-jgbgv
This content is a preprint and has not been peer-reviewed.

Reagents and chemical reactions information

Inclusion and exclusion rules, as well as encoded chemical reactions, can be found in SMARTS format in the “PCCL_reactions” section.

Files XXXX_Reagents.txt

• Synthon SMARTS with a Synthon ID for each type of reagent used.
• Global exclusion SMARTS filters.
• Synthon-specific exclusion SMARTS filters for each Synthon ID.
• Reaction tags for each Synthon ID.

Files XXXX_Reactions.txt

• Chemical reaction SMARTS.
• Mapping of the chemical reactions using the reaction tags for each Synthon ID (as an example, a mapping “AB” will use the synthons defined with the letters A and B in the XXXX_Reagents.txt file).

Website

The source code used for the https://pccl.thesgc.org website can be found in the “PCCL_website” section. This website also uses PostgreSQL functionalities as well as the RDKit database cartridge.

127m cheap/druglike subset of the Pan-Canadian Chemical Library

All the compounds can be found on Zenodo at https://zenodo.org/records/10419028