IrwinLab/LSD_Sigma2_Alon_2021

该数据集包含三个配置：docking_results、invitro_results和poses_top500k。docking_results和invitro_results配置主要用于分子对接结果的分析，包含了化合物的SMILES表示、ZINC ID和绑定分数等信息。poses_top500k配置则包含了分子对接的500k个最高排名的构象，以及分子的各种物理和化学属性。数据集适用于分子对接、药物设计和生物信息学相关研究。

The dataset consists of three configurations: docking_results, invitro_results, and poses_top500k. The docking_results and invitro_results configurations are primarily used for the analysis of molecular docking results, containing information such as the SMILES representation of compounds, ZINC IDs, and binding scores. The poses_top500k configuration includes the top 500,000 poses from molecular docking, along with various physical and chemical properties of the molecules. The dataset is suitable for molecular docking, drug design, and bioinformatics research.