What Makes a Potent Nitrosamine? Statistical Validation of Expert-Derived Structure-Activity Relationships.

ABSTRACT: The discovery of carcinogenic nitrosamine impurities above the safe limits in pharmaceuticals has led to an urgent need to develop methods for extending structure-activity relationship (SAR) analyses from relatively limited datasets, while the level of confidence required in that SAR indicates that there is significant value in investigating the effect of individual substructural features in a statistically robust manner. This is a challenging exercise to perform on a small dataset, since in practice, compounds contain a mixture of different features, which may confound both expert SAR and statistical quantitative structure-activity relationship (QSAR) methods. Isolating the effects of a single structural feature is made difficult due to the confounding effects of other functionality as we

SUBMITTER: Thomas R 

PROVIDER: S-EPMC9682520 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature