Drug Discovery

Chemical Databases Every ML Scientist Should Know for Drug Discovery

Overview of freely available chemical and bioactivity databases—including ChEMBL, BindingDB, PubChem, PDBbind, and BRENDA—that fuel machine learning and cheminformatics research in drug discovery.

Sep 12, 2022
How to Perform Data Curation and Classify Bioactivity Data on ChEMBL Database

Step-by-step tutorial on retrieving, curating, and classifying ChEMBL bioactivity data for machine learning applications in drug discovery.

Sep 7, 2022