IrwinLab/LSD_SERT_Singh_2023

该数据集包含了三种配置：docking_results、invitro_results和poses_top500k。docking_results配置包含分子的SMILES表示、ZINC ID和分数等信息；invitro_results配置包含ZINC ID、抑制百分率和SMILES表示等信息；poses_top500k配置则提供了分子的多种特性信息，如名称、质子化状态、长名称、FlexRecCode等。数据集适用于分子对接研究和分子特性分析。

The dataset consists of three configurations: docking_results, invitro_results, and poses_top500k. The docking_results configuration includes molecule SMILES representation, ZINC ID, and scores; the invitro_results configuration includes ZINC ID, percentage inhibition, and SMILES representation; the poses_top500k configuration provides various molecular characteristic information such as name, protonation state, long name, FlexRecCode, etc. The dataset is suitable for molecular docking research and molecular characteristic analysis.