DrugOOD

DrugOOD是一个系统性的OOD数据集管理器和基准，用于AI辅助药物发现，专注于药物靶标结合亲和力预测问题，涉及大分子（蛋白质靶标）和小分子（药物化合物）。该数据集提供了自动化的数据集管理器，用户友好的定制脚本，丰富的领域注释与生物化学知识相符，真实的噪声注释，以及对最新OOD算法的严格基准测试。DrugOOD is a systematic out-of-distribution (OOD) dataset manager and benchmark for AI-aided drug discovery, focusing on the task of drug-target binding affinity prediction involving macromolecules (protein targets) and small molecules (drug compounds). This dataset provides an automated dataset management tool, user-friendly customization scripts, rich domain annotations consistent with biochemical knowledge, realistic noise annotations, as well as rigorous benchmarking for state-of-the-art OOD algorithms.