jiahborcn/chembl_multiassay_activity
收藏Hugging Face2025-01-24 更新2025-02-15 收录
下载链接：
https://hf-mirror.com/datasets/jiahborcn/chembl_multiassay_activity
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资源简介：
ChEMBL药物靶点活性数据集：这是一个从ChEMBL34数据库中提取的多任务分类数据集，用于链接化合物结构与多种生物活性数据，支持药物发现中的多任务学习实验。数据集包含281个ChEMBL实验ID，每个ID作为一个二分类任务，提供化合物的SMILES表示、活性标签、掩码、分子量、LogP值、TPSA和分子复杂性等特征。
ChEMBL Drug-Target Activity Dataset: This is a multitask classification dataset extracted from the ChEMBL34 database, designed to link compound structures with activity data for multiple assays, enabling multitask learning experiments in drug discovery. The dataset includes 281 ChEMBL assay IDs, each treated as a binary classification task, with features such as SMILES representation, activity labels, masks, molecular weight, LogP, TPSA, and molecular complexity.
提供机构：
jiahborcn
