BindingDB: A Tool for Drug Discovery, Modeling and Chemical and Molecular Biology

BindingDB：药物发现、建模以及化学和分子生物学的工具

基本信息

批准号：
7631980
负责人：
MICHAEL K. GILSON
金额：
$ 51.96万
依托单位：
UNIVERSITY OF MD BIOTECHNOLOGY INSTITUTE
依托单位国家：
美国
项目类别：
财政年份：
2004
资助国家：
美国
起止时间：
2004-02-01 至 2009-12-31
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/7631980
关键词：
Adverse effects Affinity Bilateral Binding Biochemical Pathway Biochemical Process Bioinformatics Biology Cataloging Catalogs Chemical Models Chemicals Collection Communities Complex Computer Assisted Computer Simulation Computer software Data Data Collection Data Set Databases Development Disease Drug Design Educational workshop Feedback Funding Generic Drugs Grant International Internet Learning Ligands Link Manuals Measurement Methods Molecular Molecular Biology Molecular Structure Organism Pathway interactions Pharmaceutical Preparations Process Proteins Proteome Research Research Infrastructure Research Personnel Resources Scientist Screening procedure Services Site Source Statistical Methods Testing Text Translational Research Work Zinc base data exchange data integration data sharing design drug candidate drug discovery improved innovation molecular recognition public health relevance small molecule software development three dimensional structure tool virtual web interface web-accessible

项目摘要

DESCRIPTION (provided by applicant): Small molecules that bind specific proteins are powerful tools for controlling biochemical processes, and information on the association of small molecules with proteins can help researchers understand the physical basis of binding, improve computational drug-design methods, suggest the bioactivity mechanisms of other compounds, and, potentially, predict side-effects. BindingDB enables these uses of protein-small molecule association data by providing web-accessible tools for browsing, querying, analyzing and downloading. During the current grant period, we have collected ~40,000 affinity measurements, enriched the web-interface, and linked to other important bioinformatics resources. Usage has grown dramatically. We now propose to take BindingDB to the next level through these aims: Greatly expand BindingDB's core dataset of quantitative binding affinities, establish a new, much broader dataset by automated data collection, and collaborate with new international efforts at cooperative curation and data sharing. Enhance the web interface by creating innovative overviews of relationships among compounds and proteins, new biology- and disease-oriented browsers, and 3D views of molecular structure in the context of affinity. Create new links with other data resources and provide tools for using BindingDB capabilities programmatically. Expand and enhance tools for on-line virtual screening with new methods and links to large compound catalogs. Create educational and tutorial materials. Strengthen BindingDB's hardware and software infrastructure. Respond to community guidance via BindingDB's Scientific Advisory Board, direct user interactions, and a workshop. PUBLIC HEALTH RELEVANCE: This project will expand an NIH-funded, web-accessible database of information about the binding of small, drug-like molecules to disease-related proteins. This will help scientists design new drugs, develop improved computer models for drug design, and use small molecules to probe living systems and learn how they work.

描述（由申请人提供）：结合特定蛋白质的小分子是控制生化过程的强大工具，有关小分子与蛋白质的关联的信息可以帮助研究人员了解结合的物理基础，改善计算药物设计方法，表明其他化合物的生物活性机制以及潜在的副作用。 BindingDB通过提供可浏览，查询，分析和下载的可访问Web访问工具来实现蛋白质 - 小分子关联数据的这些用途。在当前的赠款期间，我们收集了约40,000个亲和力测量值，丰富了Web-Interface，并链接到其他重要的生物信息学资源。用法急剧增长。现在，我们建议通过这些目标将BindingDB提升到一个新的水平：大大扩展了BindingDB的定量绑定亲和力的核心数据集，通过自动数据收集建立了一个新的，更广泛的数据集，并与新的国际合作策划合作策划合作策划和数据共享合作。通过创建化合物和蛋白质之间的关系，新的生物学和面向疾病的浏览器以及在亲和力背景下对分子结构的3D观点的关系来增强Web界面。使用其他数据资源创建新的链接，并提供以编程方式使用BindingDB功能的工具。通过新方法和指向大型复合目录的链接来扩展和增强工具，用于在线虚拟筛选。创建教育和教程材料。加强BindingDB的硬件和软件基础架构。通过BindingDB的科学咨询委员会，直接用户互动和研讨会来应对社区指导。公共卫生相关性：该项目将扩大有关小型药物样分子与疾病相关蛋白的结合的信息信息的可访问数据库。这将帮助科学家设计新药，开发改进的药物设计计算机模型，并使用小分子来探测生活系统并了解它们的工作方式。