BindingDB

BindingDB is a public, web-accessible knowledgebase of measured binding affinities, focusing chiefly on the interactions of proteins considered to be candidate drug-targets with ligands that are small, drug-like molecules. BindingDB supports medicinal chemistry and drug discovery via literature awareness and development of structure-activity relations (SAR and QSAR); validation of computational chemistry and molecular modeling approaches such as docking, scoring and free energy methods; chemical biology and chemical genomics; and basic studies of the physical chemistry of molecular recognition. BindingDB also includes a small collection of host-guest binding data of interest to chemists studying supramolecular systems. The data collection derives from a variety of measurement techniques, including enzyme inhibition and kinetics, isothermal titration calorimetry, NMR, and radioligand and competition assays. BindingDB includes data extracted from the literature and from US Patents by the BindingDB project, selected PubChem confirmatory BioAssays, and ChEMBL entries for which a well defined protein target ("TARGET_TYPE='PROTEIN'") is provided.

BindingDB是一个公共的、可通过网络访问的知识库，主要收录了已测定的结合亲和力数据。该知识库专注于蛋白质与配体之间的相互作用，其中蛋白质被视为潜在的药物靶点，而配体则是具有类似药物性质的小分子。BindingDB通过文献意识、结构-活性关系（SAR和QSAR）的开发，支持药物化学和药物发现；通过验证计算化学和分子建模方法，如对接、评分和自由能方法；化学生物学和化学基因组学；以及分子识别物理化学的基础研究。此外，BindingDB还包含了一组对研究超分子系统的化学家感兴趣的宿主-客体结合数据。数据收集源自多种测量技术，包括酶抑制和动力学、等温滴定热量法、核磁共振、放射性配体和竞争性试验。BindingDB还包括由BindingDB项目从文献和US专利中提取的数据，选定的PubChem验证性生物测定，以及提供明确蛋白质靶点（"TARGET_TYPE='PROTEIN'"）的ChEMBL条目。

搜集汇总

背景与挑战

背景概述

BindingDB是一个公开的、可网络访问的知识库，专注于收集蛋白质（作为候选药物靶点）与小分子配体之间的结合亲和力测量数据，用于支持药物发现、计算化学验证和分子识别物理化学研究。该数据集规模庞大，包含约290万条数据，涉及120万个化合物和9300个靶点，数据来源于文献、专利和公共数据库，并通过多种实验技术测量。其内容覆盖生命科学、化学和医学领域，关键词包括结合亲和力、药物靶点和小分子-蛋白质相互作用等。