SBIR Phase I:Feasibility Study for Cheminformatics Teaching Tools

SBIR第一阶段：化学信息学教学工具的可行性研究

• 批准号: 0339360
• 负责人: Norah MacCuish
• 金额: $ 9.98万
• 依托单位: Mesa Analytics & Computing, LLC
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-01-01 至 2004-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0339360&HistoricalAwards=false
• 关键词: SBIR; Phase; Feasibility; Study; Cheminformatics

This Small Business Innovation Research Phase I project addresses the feasibility of designingand building virtual classroom software tools for cheminformatics training in both academic andbusiness settings. Mesa Analytics & Computing, LLC has developed a commercial, integratedsuite of the leading edge cheminformatics software tools in the cheminformatics areas mentionedabove. However, these tools, containing new and original research by Mesa, are for use in largescale research and industrial applications, where the users already have experience incheminformatics software. The research goals of this project are to show that virtual classroomsoftware tools will be effective, comprehensive, and low cost products for training in bothacademic and industry settings. This project will assess the portability and scalability ofsoftware tools for interactive distance learning in chemical information topics, such as findingstructural commonalities in diverse compound sets, generation and use of structural compounddescriptors, similarity searching and clustering, and compound diversity analysis for compoundacquisition. The project will produce a report outlining the design of the training software tools,including the graphical user interface and virtual classroom integration, from the underlyingresearch and commercial tools.At present there are no specific software tools for chemical information training in the U.S.,though there are several nascent chemometrics and chemical information university departmentsand curricula. A number of commercial software products used in the pharmaceutical andbiotechnology industry are either too expensive or of limited utility for training in eitheracademic or business settings. Converting Mesa's tools into training tools for concept learningwill serve the dual purpose in providing cheminformatics training tools for both academia andindustry. By employing distance learning through a web delivery system, the training softwarewill provide an effective, low cost solution for academic institutions, whether they are offering asingle course to rural students in a remote setting, or an entire program in cheminformatics and amajor urban university. In addition, such training tools will be very useful in industry settingswith local area networks, where in a multidiscipline setting individuals need to receive trainingon the concepts employed by industrial chemoinformatics software--an integral part of the drugdiscovery process for pharmaceutical and biotech industries.Key words: cheminformatics, chemometrics, clustering, compound diversity analysis forcompound acquisition, distance learning, similarity searching, structural commonalities indiverse compound sets, structural compound descriptors, virtual classroom.Subtopic: B. Teaching and LearningPROPOSAL NO.: 0339360PRINCIPAL INVESTIGATOR: MacCuish, NorahINSTITUTION NAME: Mesa Analytics & Computing, LLCTITLE: SBIR Phase I:Feasibility Study for Cheminformatics Teaching ToolsNSF RECEIVED DATE: 06/11/2003

这项小型企业创新研究阶段项目项目介绍了设计和构建虚拟课堂软件工具的可行性，用于学术和业务环境中的化学信息培训。 MESA Analytics＆Computing，LLC已开发了一种商业化的集成套件，该套件是上述化学构造领域的前缘化学构成软件工具。但是，这些工具包含MESA的新和原始研究，用于用于LargesCale研究和工业应用中，这些工具已经具有经验丰富的Incheminformatics软件。该项目的研究目标是表明虚拟教室软件工具将是有效，全面且成本低廉的产品，用于培训，以培训。该项目将评估用于化学信息主题中交互式距离学习的软件工具的可移植性和可扩展性，例如各种复合集合中的发现结构共同点，结构性复合描述符的生成和使用，相似性搜索和聚类以及复合多样性分析用于复合。该项目将制作一份报告，概述了培训软件工具的设计，包括图形用户界面和虚拟教室集成，从基础研究和商业工具中。在美国，尽管没有一些新的化学信息培训的特定软件工具，尽管有几个新生的化学量学学和化学信息量表和化学信息大学部门和课程。制药和生物技术行业中使用的许多商业软件产品要么太贵，要么在培训中培训或商务环境中的培训有限。将MESA的工具转换为培训工具以进行概念学习，从而为学术界和工业提供化学信息培训工具的双重目的。通过通过网络交付系统采用远距离学习，培训软件将为学术机构提供有效的低成本解决方案，无论他们是在偏远环境中为农村学生提供Asingle课程，还是CheminInformatics和Amajor Urban University的整个计划。 In addition, such training tools will be very useful in industry settingswith local area networks, where in a multidiscipline setting individuals need to receive trainingon the concepts employed by industrial chemoinformatics software--an integral part of the drugdiscovery process for pharmaceutical and biotech industries.Key words: cheminformatics, chemometrics, clustering, compound diversity analysis forcompound acquisition, distance learning, similarity searching, structural公共性差异化合物集，结构化合物描述符，虚拟教室。贝B.教学和学习范围编号：0339360Principal研究者：MacCuish，Norahinstitution norahinstitution名称：MESA分析和计算，LLCTITLE，LLCTITLE，LLCTITLE：SBIR阶段I：SBIR阶段I：SBIR阶段I：SBIR阶段I：SBIR Interns Intern STOALS/CENICTOISS NOAKINICS NOALTININD：03