AI3 Protein-Ligand Binding Affinity Dataset

The rapid advancement of computing technologies, particularly artificial intelligence (AI), has revolutionized various domains, including drug discovery. Curated datasets are crucial for developing reliable, generalizable, and accurate models for practical applications. Generating experimental data on a large scale is an expensive and arduous process. In domains such as medical diagnostics where real-life data is hard to obtain, synthetic data has been shown to be extremely valuable. We, teams from IIIT Hyderabad, Intel, AWS, and Insilico Medicine, have performed physics-based calculations (mo...

计算技术的飞速发展，尤其是人工智能（AI），已彻底革新了包括药物发现在内的诸多领域。经整理筛选的数据集（curated dataset）对于开发可靠、可泛化且精准的实用模型至关重要。大规模生成实验数据往往成本高昂、过程艰巨。在医疗诊断这类难以获取真实数据的领域中，合成数据已被证实具备极高的应用价值。来自海得拉巴印度信息技术学院（IIIT Hyderabad）、英特尔（Intel）、亚马逊云科技（AWS）以及英矽智能（Insilico Medicine）的研究团队，已开展了基于物理原理的计算研究（mo...