A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

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. A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening. ChemRxiv (2023).doi:10.26434/chemrxiv-2023-jgbgvThis content is a preprint and has not been peer-reviewed.