Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework

This dataset contains all raw molecular generation and docking data associated with the paper <i>Optimizing Drug Design by Merging Generative AI With a Physics-Based Active Learning Framework</i>. It includes the output from generative models and docking for the two test cases presented in the study (CDK2, KRAS).

本数据集包含与论文《融合生成式人工智能 (Generative AI) 与基于物理的主动学习框架优化药物设计》相关的全部原始分子生成与分子对接数据。本数据集涵盖了本研究中提及的两个测试案例（CDK2、KRAS）对应的生成模型输出结果与分子对接结果。