Bioconcentration factor (logBCF) dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)

A curated and enriched dataset for log-transormed bioconcentration factor of small molecules, intended for in silico model development. The dataset originates from the US EPA EPI Suite, filtered according to Zang et al. (2017). https://doi.org/10.1021/acs.jcim.6b00625. The curated logBCF dataset comprises 608 compounds enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME node. More curated datasets are available via chemPharos: https://db.chempharos.eu/datasets/Datasets.zul本数据集为经整理与富集的小分子对数转换生物浓缩因子数据集，旨在用于计算机模拟（in silico）模型开发。本数据集源自美国环境保护署（US EPA）的EPI Suite数据库，并依据Zang等人2017年的研究完成筛选。相关研究文献DOI：https://doi.org/10.1021/acs.jcim.6b00625。本次整理后的logBCF数据集共包含608种化合物，通过EnalosMold2 KNIME工具节点从各化合物的二维结构中提取了777项分子描述符以完成数据集富集。 更多经整理的数据集可通过chemPharos平台获取：https://db.chempharos.eu/datasets/Datasets.zul