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（由申请人提供）：项目摘要 该项目的长期目标是开发计算算法和软件，以获得使用化学多样性确定定量构效关系（QSAR）的理论和经验见解。除了解决 QSAR 建模方面的科学和技术目标外，规划阶段的任务还将包括将研究人员聚集在一起并促进跨学科交流的具体活动。 具体目标 1 是发展和加强三大学科之间的合作：统计学、计算机科学和化学。这将主要通过每年举行几次密集的研讨会和定期安排的状态会议来完成。 具体目标 2 是发起一项基准研究来比较结构描述符、建模策略和模型评估方法。通过网络服务器，使用许多 QSAR 建模技术、各种分子描述符和许多评估标准分析多个数据集的结果将被发布。 具体目标 3 是设计和测试建模软件的网络可访问性。 PowerMV 是国家统计科学研究所创建的化学信息学软件工具，将进行升级并可通过网络访问。 具体目标 4 是开发基于奇异值分解和其他类似分解的化学信息学工具的广泛视图，其中计算利用 HTS 数据集经常表现出的高度稀疏性。 这些支持长期目标的具体目标的意义在于减少药物发现的资源需求，从而简化药物发现的过程。 关联 通过减少先导化合物识别和先导化合物优化（药物发现五个阶段中的两个阶段）的资源需求，该项目将有助于简化整个发现过程。结果，由于研究支出回报的增加，国家的健康和福祉将得到改善。这些回报包括减少为已研究的疾病寻找有效疗法和/或疗法的时间，以及增加正在研究的疾病的数量。