IrwinLab/LSD_D4_Lyu_2019

本数据集包含三个部分：docking_results、invitro_results和poses_top500k。docking_results部分提供了与分子对接相关的信息，如zincid（分子编号）、smiles（分子结构简式）、dockscore（对接得分）等；invitro_results部分提供了invitro实验结果，包括zincid、不同类型的Ki值、cAMP EC50值、抑制率等；poses_top500k部分则包含了关于分子对接的详细信息，如名称、质子化状态、长名称、对接得分、匹配数量等。这些数据可用于分子对接研究和invitro实验分析。

The dataset consists of three parts: docking_results, invitro_results, and poses_top500k. The docking_results section provides information related to molecular docking, such as zincid (molecule ID), smiles (molecular structure简式), dockscore (docking score), etc. The invitro_results section offers invitro experimental results, including zincid, different Ki values, cAMP EC50 values, inhibition rates, etc. The poses_top500k section contains detailed information about molecular docking, such as name, protonation state, long name, docking score, match number, etc. These data can be used for molecular docking research and invitro experiment analysis.