Development and implementation of an enterprise-wide predictive model for early absorption, distribution, metabolismand excretion properties.

Abstract

Background: Accurate prediction of absorption, distribution, metabolism and excretion (ADME) properties can facilitate the identification of promising drug candidates. Methodology & Results: The authorspresent the Janssen generic Target Product Profile (gTPP) model, which predicts 18 early ADME properties, employs a graph convolutional neural network algorithmand was trained on between 1000-10,000 internal data points per predicted parameter. gTPP demonstrated stronger predictive power than pretrained commercial ADME models and automatic model builders. Through a novel logging method, the authors report gTPP usage for more than 200 Janssen drug discovery scientists. Conclusion: The investigators successfullyenabled the rapid and systematic implementation of predictive ML tools across a drug discovery pipeline in all therapeutic areas. Thisexperience provides useful guidance for other large-scale AI/ML deployment efforts.