Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

Chemical structure curatione plays an important role in cheminformatics and QSAR modeling research. Both common sense and the recent investigations described above indicate that chemical record curation should be viewed as a separate and critical component of any cheminformatics research. Treatment of mixtures is not as simple as it appears. The practice of retaining the component with the highest molecular weight or largest number of atoms is common and widely used, but not necessarily the best solution. Manual conversion of all functional groups to some standard forms is too time-consuming and could introduce additional human-dependent nonsystematic errors. ChemAxon's Standardizer is probably the most well-known tool to rapidly and efficiently realize chemotype normalizations. Rigorous statistical analysis of any data set assumes that each compound is unique and thus, structurally different from all other compounds.