柴胡疏肝散复方多成分-多靶点网络药理学整合数据

本数据集系统整合了中药复方“柴胡疏肝散”（枳壳、香附、甘草、柴胡）中多味药材的活性化学成分、对应的人源作用靶点及ADMET关键性质。内容涵盖各成分的分子结构（SMILES）、分子量、脂水分配系数、氢键特征、口服生物利用度、Caco-2与血脑屏障渗透性、类药性评分及靶点信息。该数据集旨在为柴胡疏肝散的网络药理学研究、多靶点作用机制解析、活性成分筛选及中药现代化研究提供结构化数据支持，适用于复方药理机制探索、成分靶点预测及潜在药物先导化合物的发现。This dataset systematically integrates active chemical constituents from the four herbs of the traditional Chinese medicine (TCM) compound formula Chaihu Shugan San (Zhike: Fructus Aurantii, Xiangfu: Rhizoma Cyperi, Gancao: Radix Glycyrrhizae, Chaihu: Radix Bupleuri), together with their corresponding human therapeutic targets and key ADMET properties. The dataset covers molecular structures (represented by SMILES strings) of each constituent, molecular weight, octanol-water partition coefficient, hydrogen bonding characteristics, oral bioavailability, Caco-2 permeability and blood-brain barrier (BBB) permeability, drug-likeness score, and target information. This dataset aims to provide structured data support for network pharmacology research, elucidation of multi-target action mechanisms, active constituent screening and modernization studies of TCM focused on Chaihu Shugan San, and is applicable to the exploration of pharmacological mechanisms of compound formulas, constituent-target prediction and discovery of potential drug lead compounds.

搜集汇总

背景与挑战

背景概述

该数据集整合了中药复方柴胡疏肝散的多成分与多靶点信息，基于网络药理学方法构建关联数据，用于系统分析该复方的药理作用机制。它支持中药现代化研究，通过揭示成分-靶点互作网络，为药物开发和临床应用提供科学依据。