Inspired by previous studies that indicated that electron-rich bisphenols display low endocrinedisrupting activity, 14 we aimed to systematically assess a library of methoxylated bisphenols, which could be potentially produced from renewable sources. An in silico model trained on PubChem ER-alpha (ERα) agonist and antagonist assay data was employed for evaluation of a library of 162 bisphenol candidates (Figure , see the ESI for details). As a result, the Conformal Prediction p-values for ERα agonist and antagonist activities for each of the bisphenol candidates were assessed (Figure ), and synthetically-accessible bisphenols with the lowest activity (on or close to the Pareto optimal front) were selected for further evaluation.