INFORMATICS CORE The Informatics Core will work closely with the leadership of the Administrative and Chemistry Cores and will consist of two integrated components. The first component supports tracking of compounds, assays, and screening data submitted to the Specialized Chemistry Center from Screening and Comprehensive Centers as well as compound and ADME/DMPK data generated at Vanderbilt. It also provides infrastructure and support for data storage, retrieval, backup, and recovery of data. The second component provides support for similarity searches, cheminformatics, structure-guided probe design to optimize SAR and in silico DMPK/ADME resources to our proposed Vanderbilt Specialized Chemistry Center. The following specific AIMs summarize the major functions of the Informatics Core:
AIM 1. To employ commercial and in-house developed software tools to support the tracking and archiving of compounds, assays and screening data.
AIM 2. To employ commercial and in-house developed software tools to support similarity searches, cheminformatics, structure-guided probe design to optimize SAR and in silico DMPK/ADME predictions.
AIM 3. To collaborate with the Chemistry Core for the overlapping responsibility of compound registration and compound management.

National Institute of Health (NIH)
National Institute of Mental Health (NIMH)
Specialized Center--Cooperative Agreements (U54)
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Special Emphasis Panel (ZRG1-IFCN-K)
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Vanderbilt University Medical Center
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Kurata, Haruto; Gentry, Patrick R; Kokubo, Masaya et al. (2015) Further optimization of the M5 NAM MLPCN probe ML375: tactics and challenges. Bioorg Med Chem Lett 25:690-4
Pancani, Tristano; Bolarinwa, Caroline; Smith, Yoland et al. (2014) M4 mAChR-mediated modulation of glutamatergic transmission at corticostriatal synapses. ACS Chem Neurosci 5:318-24
Jones, Carrie K; Sheffler, Douglas J; Williams, Richard et al. (2014) Novel GlyT1 inhibitor chemotypes by scaffold hopping. Part 1: development of a potent and CNS penetrant [3.1.0]-based lead. Bioorg Med Chem Lett 24:1067-70
O'Reilly, Matthew C; Scott, Sarah A; Brown, H Alex et al. (2014) Further evaluation of novel structural modifications to scaffolds that engender PLD isoform selective inhibition. Bioorg Med Chem Lett 24:5553-7
Gentry, Patrick R; Kokubo, Masaya; Bridges, Thomas M et al. (2014) Discovery, synthesis and characterization of a highly muscarinic acetylcholine receptor (mAChR)-selective M5-orthosteric antagonist, VU0488130 (ML381): a novel molecular probe. ChemMedChem 9:1677-82
Bruntz, Ronald C; Taylor, Harry E; Lindsley, Craig W et al. (2014) Phospholipase D2 mediates survival signaling through direct regulation of Akt in glioblastoma cells. J Biol Chem 289:600-16
Oguin 3rd, Thomas H; Sharma, Shalini; Stuart, Amanda D et al. (2014) Phospholipase D facilitates efficient entry of influenza virus, allowing escape from innate immune inhibition. J Biol Chem 289:25405-17
Scott, Sarah A; Mathews, Thomas P; Ivanova, Pavlina T et al. (2014) Chemical modulation of glycerolipid signaling and metabolic pathways. Biochim Biophys Acta 1841:1060-84
Wenthur, Cody J; Morrison, Ryan D; Daniels, J Scott et al. (2014) Synthesis and SAR of substituted pyrazolo[1,5-a]quinazolines as dual mGlu(2)/mGlu(3) NAMs. Bioorg Med Chem Lett 24:2693-8
Gregory, Karen J; Nguyen, Elizabeth D; Malosh, Chrysa et al. (2014) Identification of specific ligand-receptor interactions that govern binding and cooperativity of diverse modulators to a common metabotropic glutamate receptor 5 allosteric site. ACS Chem Neurosci 5:282-95

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