Published December 21, 2023 | Version 1
Dataset Restricted

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. 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This content is a preprint and has not been peer-reviewed.

Files

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Additional details

Additional titles

Subtitle (English)
Pan-Canadian Chemical Library

Dates

Submitted
2023-12