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. ? ?

Agency
National Institute of Health (NIH)
Institute
National Human Genome Research Institute (NHGRI)
Type
Exploratory Grants (P20)
Project #
1P20HG003890-01
Application #
7031128
Study Section
Special Emphasis Panel (ZHG1-HGR-N (O))
Program Officer
Ozenberger, Bradley
Project Start
2005-09-23
Project End
2007-07-31
Budget Start
2005-09-23
Budget End
2006-07-31
Support Year
1
Fiscal Year
2005
Total Cost
$306,000
Indirect Cost
Name
University of Michigan Ann Arbor
Department
Biostatistics & Other Math Sci
Type
Other Domestic Higher Education
DUNS #
073133571
City
Ann Arbor
State
MI
Country
United States
Zip Code
48109
Zhang, Xinyuan; Zheng, Nan; Zou, Peng et al. (2010) Cells on pores: a simulation-driven analysis of transcellular small molecule transport. Mol Pharm 7:456-67
Abdullah, Newaj M; Rosania, Gus R; Shedden, Kerby (2009) Selective targeting of tumorigenic cancer cell lines by microtubule inhibitors. PLoS One 4:e4470
Shedden, Kerby; Yang, Yang; Rosania, Gus (2009) Gene expression associations with the growth inhibitory effects of small molecules on live cells: specificity of effects and uniformity of mechanisms. Stat Anal Data Min 2:175-185
Park, Jungkap; Rosania, Gus R; Saitou, Kazuhiro (2009) Tunable machine vision-based strategy for automated annotation of chemical databases. J Chem Inf Model 49:1993-2001
Shedden, Kerby; Li, Qian; Liu, Fangyi et al. (2009) Machine vision-assisted analysis of structure-localization relationships in a combinatorial library of prospective bioimaging probes. Cytometry A 75:482-93
Carlson, Heather A; Smith, Richard D; Khazanov, Nickolay A et al. (2008) Differences between high- and low-affinity complexes of enzymes and nonenzymes. J Med Chem 51:6432-41
Trapp, Stefan; Rosania, Gus R; Horobin, Richard W et al. (2008) Quantitative modeling of selective lysosomal targeting for drug design. Eur Biophys J 37:1317-28
Lee, Adam C; Shedden, Kerby; Rosania, Gustavo R et al. (2008) Data mining the NCI60 to predict generalized cytotoxicity. J Chem Inf Model 48:1379-88
Kainkaryam, Raghunandan M; Woolf, Peter J (2008) poolHiTS: a shifted transversal design based pooling strategy for high-throughput drug screening. BMC Bioinformatics 9:256
Zhang, Xinyuan; Zheng, Nan; Rosania, Gus R (2008) Simulation-based cheminformatic analysis of organelle-targeted molecules: lysosomotropic monobasic amines. J Comput Aided Mol Des 22:629-45

Showing the most recent 10 out of 13 publications