ivanovaml/CID_SID_IUPAC_PAIN
收藏Hugging Face2025-10-27 更新2025-11-15 收录
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https://hf-mirror.com/datasets/ivanovaml/CID_SID_IUPAC_PAIN
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资源简介：
CID_SID_IUPAC_PAIN数据集用于研究“利用IUPAC名称和机器学习辅助药物发现与发展”，该研究以人类酪氨酸-DNA磷酸二酯酶1（TDP1）抑制剂为例。该数据集来源于PubChem AID 686978生物测定中的样本，专注于“在没有CPT的情况下对人类酪氨酸-DNA磷酸二酯酶1（TDP1）抑制剂的qHTS细胞测定”。数据集包含297,696行，每行包括CID（PubChem标识符）、SID（PubChem标识符）、IUPAC名称和PAIN标志。
The CID_SID_IUPAC_PAIN dataset has been used in the study Leveraging of the IUPAC Names and Machine Learning for Assisting Drug Discovery and Development, demonstrated on the Case of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1) Inhibitors. The dataset is sourced from samples in the PubChem AID 686978 bioassay focused on qHTS for Inhibitors of Human Tyrosyl-DNA Phosphodiesterase 1 (TDP1): qHTS in Cells in Absence of CPT. It contains 297,696 rows with each row including CID (PubChem identifiers), SID (PubChem identifiers), IUPAC names, and PAIN flags.
提供机构：
ivanovaml
