中药活性分子多靶点作用机制与药物相似性数据集

本数据集系统收录了薄荷、金银花、苦参、黄柏、蛇床子、地肤子、苍术等常用中药材的主要活性化学成分，涵盖其分子结构（SMILES）、靶点预测、分子量（MW）、脂溶性（AlogP）、氢键供受体数（Hdon/Hacc）、口服生物利用度（OB%）、Caco-2渗透性、血脑屏障通透性（BBB）、药物相似性（DL）等关键药代动力学与理化参数。数据适用于中药现代化研究、多靶点作用机制解析、药物候选成分筛选、成药性预测及复方配伍机理探讨，为中药物质基础研究与创新药物开发提供结构化的化学信息支撑。This dataset systematically collects the main active chemical constituents from common traditional Chinese medicinal materials including Mentha haplocalyx (peppermint), Lonicera japonica (honeysuckle), Sophora flavescens, Phellodendron amurense, Cnidium monnieri, Kochia scoparia, and Atractylodes lancea. It covers key pharmacokinetic and physicochemical parameters such as molecular structures (SMILES), target prediction results, molecular weight (MW), lipophilicity (AlogP), number of hydrogen bond donors and acceptors (Hdon/Hacc), oral bioavailability (OB%), Caco-2 permeability, blood-brain barrier permeability (BBB), and drug-likeness (DL). This dataset is applicable to modernization research of traditional Chinese medicine, elucidation of multi-target action mechanisms, screening of drug candidate components, druggability prediction, and investigation of compatibility mechanisms of traditional Chinese medicine compound prescriptions, providing structured chemical information support for studies on the material basis of traditional Chinese medicine and the development of innovative drugs.

搜集汇总

背景与挑战

背景概述

该数据集专注于中药活性分子的多靶点作用机制与药物相似性研究，由企业主体开发，旨在支持中药现代化和药物发现。它可能包含活性成分与靶点互作、药物相似性评估等关键信息，适用于药物研发和网络药理学分析领域。