Chemoinformatics

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The specific aims ofthe Chemoinformatics core are the following: A.I. Contribute computational expertise to the hit-to-lead activities, library design, lead optimization and identification of potential mitigators of radiation damage at the CMCR A.2. Provide computer-aided predictions of drug toxicity and metabolism A.3. Identify target-mitigator interaction pathways and networks to correlate molecular functions to physiological processes that will help in designing safe and efficient mitigators of radiation damage. The Computational Chemistry and Compu-tational Biology resources from the Department of Computational Biology (DCB) will be used to integrate workflow and dataflow for optimum effectiveness in achieving the goals ofthe CMCR projects. This integration, as indicated in Figure 1, will make possible a fast iterative virtual screening to help the project participants effectively prioritize synthesis and screening efforts.