Computational Core

计算核心

基本信息

批准号：
10333388
负责人：
CHANG-GUO ZHAN
金额：
$ 14.52万
依托单位：
UNIVERSITY OF KENTUCKY
依托单位国家：
美国
项目类别：
财政年份：
2020
资助国家：
美国
起止时间：
2020-03-01 至 2025-01-31
项目状态：
未结题

来源：
https://reporter.nih.gov/project-details/10333388
关键词：
Address Artificial Intelligence Basic Science Biology Biomedical Research Centers of Research Excellence Chemicals Clinical Clinical Research Complement Complex Computer Hardware Computer software Computing Methodologies Consultations DNA Data Analyses Development Devices Diffusion Disease Doctor of Philosophy Excretory function Faculty Goals Gold Health Individual Infrastructure Kentucky Lead Leadership Ligands Macromolecular Complexes Mentors Mentorship Metabolism Methods Modeling Molecular Molecular Medicine Organic Synthesis Pharmacologic Substance Pilot Projects Process Proteins Protocols documentation Research Research Design Research Personnel Research Support Resources Science Scientist Services Structure Techniques Toxic effect Training Translational Research Universities Validation absorption base career development clinical application design experimental study faculty research innovation intermolecular interaction models and simulation molecular dynamics molecular modeling multidisciplinary nanoparticle particle pre-clinical prevent primary outcome protein complex simulation stem synergism tool virtual screening

项目摘要

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.

项目摘要/摘要 - 计算核心我们建议在药品研究中建立一个生物医学研究卓越中心（COBRE）和英国肯塔基大学的创新。 CPRI将成为一个综合的多学科中心专注于翻译化学生物学[化学生物学联系（化学生物学的应用）开发经过验证的探针/模型以提高我们对生物学的理解的原则）和药物科学（使用药物原理的应用推进未满足的潜在客户/材料/设备临床需求）。毛绒将利用和发展独特的转化化学生物学研究支持促进初级教师心态和职业发展的基础设施/专业知识，创新的生物医学研究探针/工具/模型/材料开发和验证以及潜力的早期进步 “可翻译”资产。在这种情况下，由Chang-Guo Zhan博士执导的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，以支持一系列计算服务，以推动毛cre项目和飞行员目标。核心将提供针对项目/飞行员需求量身定制的服务，以促进开发新的假设/模型和简化实验研究的优先级。具体来说，核心将实现大分子靶标和目标配体配合物的分子建模/模拟，助理预测研究，基于结构的虚拟筛查，用于配体发现，从头配体设计和基于人工智能的方法。这套服务套件的战略性设计旨在与补体，CPRI转化核心提供的支撑和分子CPRI相关的毛线医学有机合成核心。 CPRI相应的完全集成的研究支持套件一起能力和专业知识将加速创新的临床前翻译研究，并促进初级研究者职业发展。