S. Samanta

Reliable Apparent Permeability Prediction Through Benchmarking, Stability, Uncertainty Quantification, and Explainable Machine Learning

ABSTRACT Apparent permeability (Papp) of a drug molecule serves as a principal indicator of drug absorption for pharmacokinetic modeling, and accurate prediction of Papp values using machine learning would avoid time‐consuming and expensive In Vitro experiments. In this study, four different feature representations wer...