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. ? ?
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