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.
|Stoll, Kevin; Hart, Rachel; Lindsley, Craig W et al. (2018) Effects of muscarinic M1 and M4 acetylcholine receptor stimulation on extinction and reinstatement of cocaine seeking in male mice, independent of extinction learning. Psychopharmacology (Berl) 235:815-827|
|Gogliotti, Rocco G; Senter, Rebecca K; Fisher, Nicole M et al. (2017) mGlu7 potentiation rescues cognitive, social, and respiratory phenotypes in a mouse model of Rett syndrome. Sci Transl Med 9:|
|Lebois, Evan P; Schroeder, Jason P; Esparza, Thomas J et al. (2017) Disease-Modifying Effects of M1 Muscarinic Acetylcholine Receptor Activation in an Alzheimer's Disease Mouse Model. ACS Chem Neurosci 8:1177-1187|
|Long, Madeline F; Engers, Julie L; Chang, Sichen et al. (2017) Discovery of a novel 2,4-dimethylquinoline-6-carboxamide M4 positive allosteric modulator (PAM) chemotype via scaffold hopping. Bioorg Med Chem Lett 27:4999-5001|
|Bender, Aaron M; Weiner, Rebecca L; Luscombe, Vincent B et al. (2017) Discovery and optimization of 3-(4-aryl/heteroarylsulfonyl)piperazin-1-yl)-6-(piperidin-1-yl)pyridazines as novel, CNS penetrant pan-muscarinic antagonists. Bioorg Med Chem Lett 27:3576-3581|
|Wood, Michael R; Noetzel, Meredith J; Poslusney, Michael S et al. (2017) Challenges in the development of an M4 PAM in vivo tool compound: The discovery of VU0467154 and unexpected DMPK profiles of close analogs. Bioorg Med Chem Lett 27:171-175|
|Bender, Aaron M; Weiner, Rebecca L; Luscombe, Vincent B et al. (2017) Synthesis and evaluation of 4,6-disubstituted pyrimidines as CNS penetrant pan-muscarinic antagonists with a novel chemotype. Bioorg Med Chem Lett 27:2479-2483|
|Melancon, Bruce J; Wood, Michael R; Noetzel, Meredith J et al. (2017) Optimization of M4 positive allosteric modulators (PAMs): The discovery of VU0476406, a non-human primate in vivo tool compound for translational pharmacology. Bioorg Med Chem Lett 27:2296-2301|
|Wu, Yang; Stauffer, Shaun R; Stanfield, Robyn L et al. (2016) Discovery of Small-Molecule Nonfluorescent Inhibitors of Fluorogen-Fluorogen Activating Protein Binding Pair. J Biomol Screen 21:74-87|
|Garcia-Barrantes, Pedro M; Cho, Hyekyung P; Starr, Tahj M et al. (2016) Re-exploration of the mGlu? PAM Ro 07-11401 scaffold: Discovery of analogs with improved CNS penetration despite steep SAR. Bioorg Med Chem Lett 26:2289-92|
Showing the most recent 10 out of 146 publications