These are various supplementary data files that comprise the underlying data and results of our analysis of associations between reports of adverse events of drugs and in vitro bioactivities, while taking into account drug plasma concentrations. This was part of the PhD research by Ines Smit supervised by Andreas Bender and funded by Lhasa Limited, Leeds.

Adverse event reports were extracted from the Food and Drug Administration Adverse Event Reporting System (FAERS) and from the Side Effect Resource (SIDER). In vitro bioactivities were obtained from the ChEMBL database or predicted using the target prediction tool PIDGIN. Drug plasma concentrations were compiled from literature and from the ChEMBL database.

Description of the files: Data File S 1. Drug-AE relationships based on FAERS. Data File S 2. Bioactivity data plus predictions used in the analysis. Data File S 3. All positive target-AE combinations assessed for FAERS using the unbound plasma concentrations. Data File S 4. All positive target-AE combinations assessed for SIDER using the unbound plasma concentrations. Data File S 5. All positive target-AE combinations assessed for FAERS using the constant pChEMBL cut-off. Data File S 6. All positive target-AE combinations assessed for SIDER using the constant pChEMBL cut-off. Data File S 7. Share of measured versus predicted bioactivities per target for SIDER. Data File S 8. Share of measured versus predicted bioactivities per target for FAERS. Data File S 9. Extracted total drug plasma concentrations with references. Data File S 10. Computed median unbound plasma concentrations used in the analysis. Data File S 11. Previously reported safety target associations extracted and mapped to MedDRA terms (PT). Data File S 12. Previously reported safety target associations extracted and mapped to MedDRA terms (HLT).