Information on compound structure, bioactivity and associated targets is organized in databases such as ChEMBL, PubChem, or DrugBank. In order to acquire data for a query target (default target: EGFR), the following steps are conducted: 1.Get bioactivity (IC50) & compound (SMILES) data from ChEMBL target ID 2.Filter out entries with missing values & duplicates 3.Filter for entries with IC50 in molar units 4.Convert bioactivity to unit nM and pIC50 Author: Dominique Sydow, Michele Wichmann, Jaime Rodríguez-Guerra, Daria Goldmann, Gregory Landrum, and Andrea Volkamer
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