A Dataset of Predicted Cytochrome P450 Interactions and Chemical Scaffolds for the Blood Exposome

The dataset describe the protein-ligand interaction between the chemicals in the blood exposome database and the ten protien of the Cytochrome P450 family. It is following files. It can be useful for learning about the chemical exposome interact with xenobiotic metabolism processes. Blood_Exposome_Ligand_Library.xlsx : Blood Exposome Database Compounds and their properties Virtual_Screening_Output_Binding_Energy_data.xlsx : Binding energy of all 58,672 compounds that were docked again 10 CYP450 proteins Virtual_Screening_Output_Binding_Affinity_data.xlsx: Binding affinities of all 58,672 compounds that were docked again 10 CYP450 proteins Chemical_Scaffold_Data.xlsx : Binding energies with scaffold annotations for all compounds included in the virtual screening analysis. Chemical_similarity_network_data_node_details.xlsx : Node tables used for the cytoscape figure – incudes # of compounds, # of pesticides and average binding energies specific to each scaffold Chemical_Similarity_Network_Data_edge_details.xlsx : Tanimoto edge table used for the cytoscape figures with a tanimoto cutoff of 0.6 and. Tabe also includes isolated nodes本数据集描述了血液暴露组数据库中的化学物质与细胞色素P450（Cytochrome P450，CYP）家族10种蛋白之间的蛋白质-配体相互作用，相关数据文件如下。该数据集可用于研究化学暴露组与外源性物质代谢过程的相互作用。 1. Blood_Exposome_Ligand_Library.xlsx：血液暴露组配体库.xlsx，内含血液暴露组数据库化合物及其理化性质 2. Virtual_Screening_Output_Binding_Energy_data.xlsx：虚拟筛选输出结合能数据.xlsx，包含针对10种CYP450蛋白完成分子对接的全部58672种化合物的结合能数据 3. Virtual_Screening_Output_Binding_Affinity_data.xlsx：虚拟筛选输出结合亲和力数据.xlsx，包含针对10种CYP450蛋白完成分子对接的全部58672种化合物的结合亲和力数据 4. Chemical_Scaffold_Data.xlsx：化学骨架数据.xlsx，涵盖虚拟筛选分析中全部化合物的结合能及骨架注释信息 5. Chemical_similarity_network_data_node_details.xlsx：化学相似性网络数据节点详情.xlsx，为Cytoscape绘图所用的节点表，包含各骨架对应的化合物数量、农药数量及平均结合能 6. Chemical_Similarity_Network_Data_edge_details.xlsx：化学相似性网络数据边详情.xlsx，为Cytoscape绘图所用的塔尼莫托（Tanimoto）边表，该表采用0.6的相似性截断阈值，同时包含孤立节点信息