MACE - Michigan Alliance for Cheminformatic Exploration

描述(由申请人提供)：密歇根化学信息探索联盟(MACE)旨在开发工具和分析方法，在国家医学图书馆(NLM)的PubChem数据库中发现具有生物意义和治疗相关的化合物。PubChem将成为作为NIH分子图书馆倡议(MLI)的一部分而获得的筛选结果的中央存储库。PubChem中用于解释和分析数据的主要资源将是化学信息学研究探索性中心(ECCRS)网络。作为美国国立卫生研究院指定的ECCR，MACE将通过其以生物学为中心的分析方法提供独特的相关视角，从基因组编码的蛋白质的三维结构、细胞生化网络的架构以及控制小分子与细胞之间非特异性相互作用的物理化学参数的背景下评估化合物。在这项RFA的两年资助期内，Mace ECCR旨在利用密歇根大学生物信息学计划衍生的现有组织结构，在密歇根大学内已经很好地建立的几个化学信息学研究部门之间建立牢固的联系。在两年的时间框架内，我们将提供一个由合作调查实验室已经开发的组件构建的综合分析工具集，我们将为即将到来的化学信息学P50 RFA计划和准备一份提案。

DESCRIPTION (provided by applicant): The Michigan Alliance for Cheminformatic Exploration (MACE) aims to play a leading role in developing tools and analysis methods for discovering biologically significant and therapeutically relevant compounds in the National Library of Medicine's (NLM's) PubChem database. PubChem will be the central repository for screening results obtained as part of the NIH Molecular Libraries Initiative (MLI). A major resource for interpreting and analyzing the data in PubChem will be a network of Exploratory Centers for Cheminformatics Research (ECCRs). As a NIH designated ECCR, MACE will provide a uniquely relevant perspective through its biology-centered approach to analysis, evaluating compounds in the context of three-dimensional structures of proteins encoded by the genome, the architecture of cellular biochemical networks, and the physicochemical parameters governing non-specific interactions between small molecules and cells. During the two-year funding period for this RFA, the MACE ECCR aims to establish strong ties among several Cheminformatics research components that are already well established within the University of Michigan, leveraging pre-existing organizational structure derived from the University's Bioinformatics Program. In the two year time frame we will deliver an integrated analysis toolset constructed from components that have already been developed in the co-investigators' laboratories, and we will plan and prepare a proposal for the forthcoming Cheminformatics P50 RFA.