TCMSP中药分子ADME特性与药物研发应用数据集

该数据集合涵盖了多种分子的详细信息，包括分子名称、分子量（mw）、logP（脂溶性）、Caco-2（肠道吸收）、bbb（通过血脑屏障能力）、氢键供体（hdon）和受体（hacc）数量、半衰期（halflife）、旋光率（rbn）、极性表面积（tpsa）以及分子的 FASA（相对表面积）等理化性质和生物活性数据，涉及天然产物如黄酮类、萜类、生物碱、有机酸等以及人工合成化合物。其用途主要在于药物研发领域，可用于分子筛选、结构优化以及药物设计，助力发现具有潜在生物活性和良好药代动力学特性的药物候选分子，并且对大数据模型的训练具有重要作用，能够为模型提供丰富的分子特性数据，帮助提高模型在药物研发相关预测任务中的准确性和可靠性。

This dataset contains detailed information on diverse molecules, including molecular name, molecular weight (mw), logP (lipophilicity), Caco-2 (intestinal absorption), bbb (blood-brain barrier penetration capability), counts of hydrogen bond donors (hdon) and acceptors (hacc), half-life (halflife), specific rotation (rbn), polar surface area (tpsa), and FASA (relative surface area), alongside other physicochemical properties and bioactivity data. It encompasses natural product classes such as flavonoids, terpenoids, alkaloids, and organic acids, as well as synthetic compounds. The primary applications of this dataset lie in drug research and development: it can be utilized for molecular screening, structure optimization, and drug design, facilitating the identification of drug candidate molecules with potential bioactivity and favorable pharmacokinetic profiles. Additionally, it plays a critical role in training big data models, as it supplies abundant molecular property data to enhance the accuracy and reliability of the models for prediction tasks related to drug development.

搜集汇总

背景与挑战

背景概述

该数据集名为'TCMSP中药分子ADME特性与药物研发应用数据集'，由陕西九为云智能科技有限公司提供，数据来源为企业数据，目前处于公示中状态。