Supporting information for "Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity". This dataset is associated with the following publication: Charest, N., G. Sinclair, S. Eytcheson, D. Chang, T. Martin, C. Lowe, K. Friedman, and A. Williams. Combined In Vitro and In Silico Workflow to Deliver Robust, Transparent, and Contextually Rigorous Models of Bioactivity. Journal of Chemical Information and Modeling. American Chemical Society, Washington, DC, USA, 65(9): 4426-4441, (2025).