A technique to as it should be assess the applicability area of cellular membrane permeability predictors for cyclic peptides

Digital Discovery, 2024, Advance Article
DOI: 10.1039/D4DD00056K, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Gökçe Geylan, Leonardo De Maria, Ola Engkvist, Florian David, Ulf Norinder
This 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.
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