DDI-HierPred Dataset: Curated Drug–Drug Interaction Data for Hierarchical PK/PD Classification and Interaction Subtype Prediction

This repository contains the datasets used in the development and evaluation of DDI-HierPred, a hierarchical machine-learning framework for drug–drug interaction prediction. The repository includes curated DrugBank-derived molecular structures, Level 1 PK/PD training and test datasets, Level 2 interaction subtype datasets, a documented DDI lookup resource integrated into the web platform, and the evaluation metrics reported in the associated manuscript. These datasets are provided to facilitate reproducibility and future research on hierarchical drug–drug interaction prediction