概要
PyTDC is an open-science platform designed to streamline drug discovery and development by providing standardized, AI-ready datasets across the entire therapeutics pipeline. It offers specialized tools for predicting molecular properties like ADME and toxicity, modeling drug-target interactions, and generating novel molecules with specific desired traits. By integrating benchmarks and specialized data split strategies like scaffold and cold-start splits, it ensures that machine learning models are evaluated rigorously for real-world pharmaceutical applications.
