PPARγ-bla dataset curated and enriched using the Enalos tools and Enalos KNIME nodes for machine learning analysis (SCENARIOS project)

A curated and enriched dataset for PPARγ-bla, intended for in silico model development, was obtained from PubChem BioAssay under the numeric identifier AID 743194 using Enalos tools and Enalos KNIME nodes. This dataset specifically utilizes compounds from the Tox21 10K chemical library that underwent screening against the PPARγ-bla HEK293H cell line. The cell line contains a beta-lactamase reporter gene, and all the information was extracted from PubChem Bioassay ID 743194 using Enalos tools and Enalos KNIME nodes. The original bioassay, consisting of 6587 compounds, assessed the antagonist activity of small molecules and classified them as 'active', 'inactive' or 'inconsistent' based on their AC50 (potency) score. The curated PPARγ dataset comprises 1230 compounds selected from the original bioassay and enriched with 777 molecular descriptors extracted from their 2D structure using EnalosMold2 KNIME nodes.本数据集为针对PPARγ-bla的经整理筛选并富集增强的数据集，旨在用于虚拟模型开发。其通过Enalos工具（Enalos tools）与Enalos KNIME节点（Enalos KNIME nodes），从编号为AID 743194的PubChem生物活性数据库（PubChem BioAssay）中获取。本数据集特指取自Tox21 10K化学库的化合物，这些化合物曾针对PPARγ-bla HEK293H细胞系完成筛选实验。该细胞系携带β-内酰胺酶报告基因，所有相关信息均通过Enalos工具与Enalos KNIME节点，从PubChem生物活性数据库编号AID 743194中提取。原始生物活性实验共包含6587种化合物，用于评估小分子的拮抗剂活性，并基于AC50（效能）评分将其划分为“激活”“失活”或“不一致”三类。本次整理后的PPARγ数据集从原始实验的化合物中筛选出1230种，并通过EnalosMold2 KNIME节点（EnalosMold2 KNIME nodes）从其2D分子结构中提取777个分子描述符，完成数据集的富集增强。