炎症相关蛋白调控小分子化合物

炎症相关蛋白调控小分子化合物数据集包括了基于糖尿病及其并发症等慢性炎症相关的蛋白激酶及其复合物，如TLR4、MD2、MyD88、HDAC、DCLK1、GSK-3β、c-KIT、JNK1/2等，综合运用计算机虚拟筛选和蛋白结合能力实际测试相结合的方式寻找各个靶点的先导化合物，并对先导化合物开展结构优化和成药性改造，共获得了50余个先导化合物，本部分数据集主要为各化合物对应化学式集合。

The Dataset of Small Molecule Compounds Regulating Inflammation-Associated Proteins covers protein kinases and their complexes associated with chronic inflammation-related disorders including diabetes and its complications, such as TLR4, MD2, MyD88, HDAC, DCLK1, GSK-3β, c-KIT, JNK1/2, etc. The dataset was constructed via a combined approach of in silico virtual screening and experimental protein binding affinity assays to screen lead compounds against each target, followed by structural optimization and druggability improvement of these lead compounds, ultimately yielding over 50 lead compounds. The core content of this dataset is the collection of chemical formulas corresponding to each of these compounds.

搜集汇总

背景与挑战

背景概述

该数据集包含针对糖尿病及其并发症等慢性炎症相关蛋白激酶的50余个先导化合物化学式集合，这些化合物通过计算机虚拟筛选和蛋白结合能力测试相结合的方法获得。数据集聚焦于TLR4、MD2等靶点，旨在支持创新药物研究。