A Computational Docking Resource for Cancer Research

癌症研究的计算对接资源

• 批准号: 7020027
• 负责人: ARTHUR J. OLSON
• 金额: $ 31.24万
• 依托单位: SCRIPPS RESEARCH INSTITUTE, THE
• 依托单位国家: 美国
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-04-01 至 2008-03-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7020027
• 关键词: antineoplastics; biomedical resource; chemical structure function; computer simulation; computer system design /evaluation; drug design /synthesis /production; drug receptors; model design /development; molecular dynamics; receptor binding; workshop

DESCRIPTION (provided by applicant): The objective of this work is to establish and operate a Shared Research Resource to aid National Cancer Institute Investigators in computational structural molecular biology. Our goal is to introduce and provide a range of computational methods and expertise to support the research goals of these investigators. This will be accomplished by a variety of mechanisms, including direct collaboration, training and consultation, and development of improved methodologies and advanced user interfaces. We believe that this resource could serve as a prototype for similar expertise-sharing facilities. This resource will provide training and service-oriented research in computer-aided structural analysis and drug design. The Molecular Graphics Laboratory brings together a diverse collection of molecular docking, de novo drug design and structure prediction software that will be applied to research subjects of the resource users. Specific computational tasks will be studied quickly and efficiently by staff within the core resource, providing key structural results within weeks. Training and continuing support will be provided for researchers making use of the resource, allowing longer-range work to be performed within the user laboratory. Formal training workshops will provide training on the most popular modeling and simulation methods to the wider NCI community. This Resource will both accelerate and extend research in Cancer Biology for the NCI community.

描述（由申请人提供）： 这项工作的目的是建立和运营共同的研究 帮助国家癌症研究所调查人员的资源 结构分子生物学。我们的目标是介绍并提供一系列 计算方法和专业知识以支持这些研究目标 调查人员。这将通过各种机制来完成 直接协作，培训和咨询以及改进的发展 方法论和高级用户界面。我们相信这个资源 可以用作类似专业知识共享设施的原型。 该资源将提供培训和面向服务的研究 计算机辅助结构分析和药物设计。分子图形 实验室汇集了从头开始的各种分子对接 药物设计和结构预测软件将应用于研究 资源用户的主题。将研究具体的计算任务 核心资源中的员工快速有效地提供密钥 几周内结构结果。培训和持续支持将是 提供用于利用资源的研究人员，允许更长的范围 在用户实验室内执行的工作。正式培训讲习班 将提供有关最受欢迎的建模和仿真方法的培训 更广泛的NCI社区。 该资源将加速并扩展癌症生物学的研究 NCI社区。