Comparative and Web-Enabled Virtual Screening (RMI)

比较和网络虚拟筛选 (RMI)

• 批准号: 7032110
• 负责人: Jacqueline Mindy-Mae Hughes-Oliver
• 金额: $ 38.51万
• 依托单位: NORTH CAROLINA STATE UNIVERSITY RALEIGH
• 依托单位国家: 美国
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-09-23 至 2007-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7032110
• 关键词: Internet; bioinformatics; chemical models; chemical structure; cheminformatics; chemistry; computer program /software; computer system design /evaluation; computers; data collection methodology /evaluation; data management; interdisciplinary collaboration; model design /development; molecular biology; statistics /biometry

DESCRIPTION (provided by applicant): PROJECT SUMMARY The long-term objective of this project is to develop computational algorithms and software to gain theoretical and empirical insights in the use of chemical diversity for determining quantitative structure-activity relationships (QSARs). In addition to addressing scientific and technical goals with respect to QSAR modeling, planning-period tasks will include specific activities to bring together the researchers and to facilitate inter-disciplinary communication. Specific Aim 1 is to develop and enhance collaborations between three broad disciplines: statistics, computer science, and chemistry. This will be accomplished primarily through several intense workshops per year and regularly scheduled status meetings. Specific Aim 2 is to initiate a benchmarking study to compare structural descriptors, modeling strategies, and methods of model assessment. Through a web server, results will be posted from analyzing several datasets using many QSAR modeling techniques, a variety of molecular descriptors, and a number of assessment criteria. Specific Aim 3 is to design and beta-test web-accessibility of modeling software. PowerMV, a cheminformatics software tool created at the National Institute of Statistical Sciences, will be upgraded and made web-accessible. And Specific Aim 4 is to develop a broad view of cheminformatics tools based on the singular value decomposition and other similar decompositions where computations take advantage of the high degree of sparseness often exhibited by HTS data sets. The significance of these specific aims, in support of the long-term objective, is to reduce resource requirements for, and thus streamline, the process of drug discovery. RELEVANCE By reducing resource requirements for Lead Identification and Lead Optimization, which are two of the five phases of drug discovery, this project will help to streamline the entire discovery process. As a result, the nation's health and well-being will be improved because of the increased returns on research expenditures. These returns include decreasing the time for finding effective cures and/or treatments for diseases already being studied as well as increasing the number of diseases being studied.

描述（申请人提供）：项目摘要 该项目的长期目的是开发计算算法和软件，以获取使用化学多样性来确定定量结构活性关系（QSAR）的理论和经验见解。除了解决有关QSAR建模的科学和技术目标外，计划期间任务还将包括具体的活动，以汇集研究人员并促进跨学科的交流。 具体目的1是开发和增强三个广泛学科之间的合作：统计，计算机科学和化学。这将主要通过每年几个激烈的研讨会和定期安排的状态会议来完成。 具体目标2是启动基准测试研究，以比较结构描述符，建模策略和模型评估方法。通过Web服务器，将通过使用许多QSAR建模技术，各种分子描述符和许多评估标准来分析几个数据集来发布结果。 特定的目标3是设计和β检验的建模软件的Web访问性。 PowerMV是在美国国家统计科学研究所创建的化学信息信息软件工具，将被升级并使网络访问。 具体目的4是基于奇异值分解和其他类似的分解来开发对化学信息学工具的广泛视图，其中计算利用了HTS数据集经常表现出的高度稀疏度。 这些特定目标在支持长期目标方面的重要性是减少资源需求，从而简化药物发现过程。 关联 通过减少铅识别和铅优化的资源要求，这是药物发现的五个阶段中的两个，该项目将有助于简化整个发现过程。结果，由于研究支出的回报增加，国家的健康和福祉将得到改善。这些回报包括减少寻找已经研究的疾病的有效治疗方法和/或治疗方法的时间，并增加了研究的疾病数量。