In silico tools were assessed for their predictability of API oxidation liability. In particular, the software MetaSite which has been developed to support metabolism investigation and metabolites identification allows in multiple cases accurate prediction of chemical oxidative liability in drug substances.  In many examples, MetaSite limitations can be overcome when using bond dissociation energy (bde) calculations as predictor for sensitivity towards oxidation. Moreover, an approach towards the selection of the appropriate antioxidant is proposed.

Prediction of API oxidative liability: <i>In silico</i> approach towards antioxidant selection, a collaboration of the Medicinal Chemistry, Formulation Sciences and DMPK departments at AbbVie

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Prediction of API oxidative liability: In silico approach towards antioxidant selection, a collaboration of the Medicinal Chemistry, Formulation Sciences and DMPK departments at AbbVie