DOI: 10.1039/d4dd00056k ISSN: 2635-098X
A methodology to correctly assess the applicability domain of cell membrane permeability predictors for cyclic peptides
Gökçe Geylan, Leonardo De Maria, Ola Engkvist, Florian David, Ulf NorinderThis work outlines peptide predictive model methodology with conformal prediction, focusing on extrapolation task. Calibrating on the unseen chemical space recovers efficiency and validity enabling reliable predictions without retraining the models.