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In Silico Prediction of Pharmaceutical Degradation Pathways: A Benchmarking Study

Alsante KM; Baertschi SW; Foti C; Kleinman MH; Mowery MD; Nefliu M; Ott MA; Reid DL; Reynolds DW; Shimanovich R; Smith WK;

Zeneth is a software application capable of predicting degradation products derived from small molecule active pharmaceutical ingredients. This study was aimed at understanding the current status of Zeneth’s predictive capabilities and assessing gaps in predictivity. Using data from 27 small molecule drug substances from five pharmaceutical companies, the evolution of Zeneth predictions through knowledge base development since 2009 was evaluated. The experimentally observed degradation products from forced degradation, accelerated, and long-term stability studies were compared to Zeneth predictions.