权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Integrated Protein Surface Annotation Suite

集成蛋白质表面注释套件

基本信息

批准号：
7108322
负责人：
Maxim Totrov
金额：
$ 10万
依托单位：
MOLSOFT, LLC
依托单位国家：
美国
项目类别：
财政年份：
2006
资助国家：
美国
起止时间：
2006-08-01 至 2007-07-31
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/7108322
关键词：
binding sites computer program /software computer simulation computer system design /evaluation mathematics molecular biology information system molecular dynamics protein binding protein protein interaction protein structure proteomics small molecule statistics /biometry technology /technique development

项目摘要

DESCRIPTION (provided by applicant): The analysis of protein surfaces to detect small ligand or protein binding sites has important applications in structure based drug discovery and functional assignment. We propose to develop an integrated protein surface analysis and graphics tool that will allow users to apply several binding site prediction methods and visualize the results. It is expected that the multiple detection methods will yield a more accurate prediction result. 2 novel protein surface analysis algorithms will also be implemented and included in the software suite. First, we will optimize a previously developed protein-protein interface prediction method to detect small molecule binding sites. The other algorithm is a surface structural motif detection and visualization method. The output of the algorithm is a graph, so we will evaluate graph comparison measures with the goal of developing a fast database search method. The surface annotation suite will be marketed as a separate module for the ICM molecular modelling package and oriented towards use by biologists and biochemists.

描述（由申请人提供）：分析蛋白质表面以检测小配体或蛋白质结合位点在基于结构的药物发现和功能分配中具有重要应用。我们建议开发一个集成的蛋白质表面分析和图形工具，允许用户应用几种结合位点预测方法并将结果可视化。期望多种检测方法能得到更准确的预测结果。2种新的蛋白质表面分析算法也将被实现并包含在软件套件中。首先，我们将优化先前开发的蛋白质-蛋白质界面预测方法，以检测小分子结合位点。另一种算法是表面结构基元的检测和可视化方法。该算法的输出是一个图，因此我们将评估图比较度量，以开发一个快速的数据库搜索方法。表面注释套件将作为ICM分子建模包的一个单独模块销售，面向生物学家和生物化学家使用。