Accurate prediction of adverse effects improves significantly with knowing a drug’s interactions with key enzymes.
We are developing an in silico approach to forecast the toxicity profiles of candidate compounds and their metabolites in patients, solely based on their structure and a limited set of specific in vitro toxicity and viability data. This method relies on establishing a network of major metabolic pathways and key enzymes directly or indirectly implicated in toxicity outcomes across the primary organs of the human body.
Our objective is to optimize in vivo testing success, then minimizing the loss of animal lives. Ambitious prediction of off-target toxicity effects will be achieved by modeling candidate interactions with the complete set of proteome sequences.