INFORMATICS COREThe Informatics Core will work closely with the leadership of the Administrative and Chemistry Coresand 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 ComprehensiveCenters as well as compound and ADME/DMPK data generated at Vanderbilt. It also provides infrastructureand support for data storage, retrieval, backup, and recovery of data. The second component provides supportfor similarity searches, cheminformatics, structure-guided probe design to optimize SAR and in silicoDMPK/ADME resources to our proposed Vanderbilt Specialized Chemistry Center. The following specific AIMssummarize the major functions of the Informatics Core:
AIM 1. To employ commercial and in-house developed software tools to support the tracking andarchiving 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/ADMEpredictions.
AIM 3. To collaborate with the Chemistry Core for the overlapping responsibility of compoundregistration and compound management.
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