Integrated Protein Surface Annotation Suite

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，将允许用户应用几种结合位点预测方法和可视化的结果。预期多种检测方法将产生更准确的预测结果。还将实施2种新的蛋白质表面分析算法，并将其纳入软件套件中。首先，我们将优化先前开发的蛋白质-蛋白质界面预测方法来检测小分子结合位点。另一种算法是表面结构模体检测和可视化方法。该算法的输出是一个图形，因此我们将评估图形比较措施的目标是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，并面向生物学家和生物化学家使用。

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.