IrwinLab/LSD_NSP3_Mac1_Gahbauer_2022_Everted_ZINC22_screen
收藏Hugging Face2025-05-15 更新2025-08-30 收录
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https://hf-mirror.com/datasets/IrwinLab/LSD_NSP3_Mac1_Gahbauer_2022_Everted_ZINC22_screen
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资源简介：
该数据集包含了三个配置：对接结果（docking_results）、体外实验结果（invitro_results）和前500k的poses数据（poses_top500k）。每个配置都有不同的特征，如smiles、zincid、score、HIT、PDB等，这些特征描述了分子对接和体外实验的相关信息。
The dataset consists of three configurations: docking results (docking_results), in vitro experimental results (invitro_results), and the top 500k poses data (poses_top500k). Each configuration has different features such as smiles, zincid, score, HIT, PDB, etc., which describe the information related to molecular docking and in vitro experiments.
提供机构：
IrwinLab
