Tales from the war on error: the art and science of curating QSAR data

Publication: J Comput Aided Mol Des
Software: ADMET Predictor®
Division: Simulations Plus


Curating the data underlying quantitative structure–activity relationship models is a never-ending struggle. Some curation can now be automated but much cannot, especially where data as complex as those pertaining to molecular absorption, distribution, metabolism, excretion, and toxicity are concerned (vide infra). The authors discuss some particularly challenging problem areas in terms of specific examples involving experimental context, incompleteness of data, confusion of units, problematic nomenclature, tautomerism, and misapplication of automated structure recognition tools.

By Marvin Waldman, Robert Fraczkiewicz, Robert D Clark