PDTD

PDTD is a web-accessible protein database for in silico target identification. It currently contains >1100 protein entries with 3D structures presented in the Protein Data Bank. The data are extracted from the literatures and several online databases such as TTD, DrugBank and Thomson Pharma. The database covers diverse information of >830 known or potential drug targets, including protein and active sites structures in both PDB and mol2 formats, related diseases, biological functions as well as associated regulating (signaling) pathways. Each target is categorized by both nosology and biochemical function. PDTD supports keyword search function, such as PDB ID, target name, and disease name. Data set generated by PDTD can be viewed with the plug-in of molecular visualization tools and also can be downloaded freely. Remarkably, PDTD is specially designed for target identification. In conjunction with TarFisDock, PDTD can be used to identify binding proteins for small molecules. The results can be downloaded in the form of mol2 file with the binding pose of the probe compound and a list of potential binding targets according to their ranking scores.

PDTD是一款面向虚拟靶点识别的可网页访问蛋白质数据库。目前该数据库收录超过1100条蛋白质条目，其三维结构均源自蛋白质数据银行（Protein Data Bank）。其数据提取自相关文献以及TTD、DrugBank、Thomson Pharma等多个在线数据库。该数据库涵盖超过830个已知或潜在药物靶点的丰富信息，包括PDB与mol2格式的蛋白质及其活性位点结构、关联疾病、生物学功能，以及相关调控（信号）通路。每个靶点均按照疾病分类学与生化功能进行分类。PDTD支持关键词检索功能，可检索的关键词包括PDB编号、靶点名称及疾病名称。由PDTD生成的数据集可通过分子可视化工具插件查看，也可免费下载。值得注意的是，PDTD专为靶点识别任务设计。与TarFisDock配合使用时，PDTD可用于识别小分子的结合蛋白。检索结果可通过mol2文件格式下载，其中包含探针化合物的结合构象，以及根据评分排序的潜在结合靶点列表。

搜集汇总

背景与挑战

背景概述

PDTD是一个用于计算机辅助靶点识别的蛋白质数据库，包含1100多个具有3D结构的蛋白质条目，覆盖830多个已知或潜在药物靶点的多样化信息，支持关键词搜索和分子可视化工具，可免费下载数据。