We are proud to announce that our manuscript “In silico prediction of human clinical pharmacokinetics with ANDROMEDA by Prosilico – Predictions for a proposed benchmarking data set and new small drugs on the market 2021 and comparison with laboratory methods” has been accepted for publication.
There is an ambition to replace animal/laboratory models with in silico methods. Major objectives of the study were to evaluate how well ANDROMEDA predicts the human clinical pharmacokinetics of a previously proposed benchmarking data set with 24 physicochemically diverse compounds and 28 small drugs marketed in 2021, and compare its predictive accuracy vs laboratory methods. Median and maximum prediction errors for the selected major pharmacokinetic parameters were ca 1.2- to 2.5-fold and 16-fold for both data sets, respectively. Prediction accuracy was on par with or better than with the best laboratory-based prediction methods (superior performance for a vast majority of the comparisons) and the prediction range was considerably broader. The results validate ANDROMEDA for predictions of human clinical pharmacokinetics of modern and physicochemically diverse drugs.