Computational Core

项目总结/摘要-预防性核心 我们建议建立一个生物医学研究卓越中心（COBRE）在药物研究 在肯塔基州大学（英国）的创新。CPRI将作为一个综合性的多学科中心 专注于转化化学生物学[化学生物学的联系（化学生物学的应用 开发经验证的探针/模型的原则，以促进我们对生物学和药物的理解 科学（应用药学原理来推进电极导线/材料/器械， 临床需要）。COBRE将利用和开发独特的转化化学生物学研究支持 基础设施/专业知识，以促进初级教师辅导和职业发展，创新的生物医学 研究探针/工具/模型/材料的开发和验证，以及潜在的早期进展 “可翻译”资产在此背景下，由詹昌国博士指导的CPRI计算核心将 利用独特的计算专业知识，商业和内部软件/方法，以及英国强大的 计算处理网络，支持一系列计算服务，以推进COBRE项目， 试点目标。核心小组将根据项目/试点需要提供个性化服务， 开发新的假设/模型，并简化实验研究的优先次序。具体地说， 核心将使大分子靶和靶-配体复合物的分子建模/模拟成为可能， ADMET预测研究，基于结构的配体发现虚拟筛选，从头配体设计， 基于人工智能的方法。这套服务经过战略性设计， 补充，由CPRI翻译核心和CPRI附属的COBRE提供的支持， 医药有机合成核心。总之，CPRI相应的完全集成的研究支持套件 能力和专业知识将加速创新的临床前转化研究， 调查员职业发展。

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.