Incorrect pK_a values have slipped into chemical databases and could distort drug design

Inconsistencies have been uncovered in how acid dissociation constants for zwitterionic compounds are recorded in chemical databases, as well as how they are used in modelling.¹ This could have a significant impact on areas like drug design or environmental chemistry where pK_a values play a crucial role. ’We found that the ChEMBL database, one of the largest data repositories for biochemicals – and frequently used as a data corpus for training pK_a models – includes many incorrect pK_a values due to this nomenclature issue,’ says Jonathan Zheng from the Massachusetts Institute of Technology who participated in the study.