This a Jupyter notebook showing how to use a set of in house defined regular expressions (Regex) to extract PK/PD parameters from ChEMBL assay description. This script was used in production to enrich the ACTIVITY_PROPERTIES table in ChEMBL 34.
- Python 3.10+
- Jupyter Notebook or Jupter Lab (to read the notebook)
- An accessible local ChEMBL Oracle instance to query the data
Enhancing bioassay annotations in ChEMBL with Artificial Intelligence, Ines Smit, Melissa F. Adasme, Emma Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R Leach, Noel O’Boyle, Barbara Zdrazil, to be submitted.