Liu Tiqing, Lin Yuhmei, Wen Xin, Jorissen Robert N, Gilson Michael K
Center for Advanced Research in Biotechnology, University of Maryland Biotechnology Institute, 9600 Gudelsky Drive, Rockville, MD 20850, USA.
Nucleic Acids Res. 2007 Jan;35(Database issue):D198-201. doi: 10.1093/nar/gkl999. Epub 2006 Dec 1.
BindingDB (http://www.bindingdb.org) is a publicly accessible database currently containing approximately 20,000 experimentally determined binding affinities of protein-ligand complexes, for 110 protein targets including isoforms and mutational variants, and approximately 11,000 small molecule ligands. The data are extracted from the scientific literature, data collection focusing on proteins that are drug-targets or candidate drug-targets and for which structural data are present in the Protein Data Bank. The BindingDB website supports a range of query types, including searches by chemical structure, substructure and similarity; protein sequence; ligand and protein names; affinity ranges and molecular weight. Data sets generated by BindingDB queries can be downloaded in the form of annotated SDfiles for further analysis, or used as the basis for virtual screening of a compound database uploaded by the user. The data in BindingDB are linked both to structural data in the PDB via PDB IDs and chemical and sequence searches, and to the literature in PubMed via PubMed IDs.
BindingDB（http://www.bindingdb.org）是一个可公开访问的数据库，目前包含约20000个通过实验测定的蛋白质-配体复合物的结合亲和力数据，涉及110个蛋白质靶点，包括异构体和突变变体，以及约11000个小分子配体。这些数据是从科学文献中提取的，数据收集聚焦于作为药物靶点或候选药物靶点且在蛋白质数据库（Protein Data Bank）中有结构数据的蛋白质。BindingDB网站支持一系列查询类型，包括通过化学结构、子结构和相似性进行搜索；蛋白质序列；配体和蛋白质名称；亲和力范围和分子量。通过BindingDB查询生成的数据集可以以带注释的SD文件形式下载以便进一步分析，或用作对用户上传的化合物数据库进行虚拟筛选的基础。BindingDB中的数据既通过PDB ID与蛋白质数据库（PDB）中的结构数据以及化学和序列搜索相链接，又通过PubMed ID与PubMed中的文献相链接。
