Computational Core

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PROJECT SUMMARY/ABSTRACT – COMPUTATIONAL CORE We propose to establish a Center of Biomedical Research Excellence (COBRE) in Pharmaceutical Research and Innovation at the University of Kentucky (UK). CPRI will serve as a comprehensive multidisciplinary center focused on translational chemical biology [the nexus of chemical biology (the application of chemical biology principles to develop validated probe/models to advance our understanding of biology) and pharmaceutical science (the application of pharmaceutical principles to advance leads/materials/devices that address unmet clinical needs)]. The COBRE will leverage and develop unique translational chemical biology research support infrastructure/expertise to facilitate junior faculty mentorship and career development, innovative biomedical research probe/tool/model/materials development and validation, and the early advancement of potential ‘translatable’ assets. Within this context, the CPRI Computational Core, directed by Dr. Chang-Guo Zhan, will leverage unique computational expertise, commercial and in-house software/methods, and UK’s formidable computational processing network to support a range of computational services to advance COBRE project and pilot objectives. The Core will provide services individually tailored to project/pilot needs that facilitate the development of new hypotheses/models and streamline the prioritization of experimental studies. Specifically, the Core will enable molecular modeling/simulation of macromolecular targets and target-ligand complexes, ADMET prediction studies, structure-based virtual screening for ligand discovery, de novo ligand design, and artificial intelligence-based methods. This suite of services has been strategically designed to integrate with, and complement, the support provided by the CPRI Translational Core and the CPRI-affiliated COBRE for Molecular Medicine Organic Synthesis Core. Together, CPRI’s corresponding fully integrated suite of research support capabilities and expertise will accelerate innovative preclinical translational research and facilitate junior investigator career development.