IrwinLab/LSD_CB1R_Tummino_2024

该数据集包含了三个配置：docking_results、invitro_results和poses_top500k。docking_results配置提供了分子的SMILES表示、ZINC ID和分数等信息，适用于分子对接结果分析。invitro_results配置提供了ZINC ID、位移百分比、标准误差和pKi值等，适用于体外实验结果分析。poses_top500k配置提供了分子的名称、质子化状态、长名称和各种能量分数等信息，适用于分子对接的顶级500k结果分析。

The dataset consists of three configurations: docking_results, invitro_results, and poses_top500k. The docking_results configuration provides information such as molecular SMILES representation, ZINC ID, and scores, suitable for molecular docking result analysis. The invitro_results configuration provides ZINC ID, percentage displacement, standard error, and pKi values, suitable for in vitro experiment result analysis. The poses_top500k configuration provides information such as molecule name, protonation state, long name, and various energy scores, suitable for top 500k molecular docking result analysis.