Experimental Design Software for Process Development

描述(由申请人提供)：反应发展、表征 以及用于合成的反应的优化，是 药物发现与开发中的多步化合物文库合成 该程序旨在开发一种新型的计算机软件应用程序， 指导化学家完成三个阶段的顺序实验过程 包括：(1)反应筛选以确定显著因素；(2) 改进反应，找到最优区域；(3)定位 最佳设置。该方法集成了折衷的组合 来自实验设计、统计、专家系统和 实验室自动化。在第一阶段，我们成功地证明了 通过构建原型应用程序并使用它来解决问题的方法 学术和药物研究环境中的反应发展问题。 在第二阶段，我们将(1)扩展实验设计和分析 原型的能力；(2)实现自动化的能力 执行实验设计；(3)结合智能代理；以及 (4)会同学术界对软件进行测试、评估和验证； 药物研究和仪器供应商的合作者。终极目标 该计划的目的是开发一个商业软件应用程序，使 化学家提高他们的生产力，加速和降低成本 药物开发。 建议的商业应用： 软件应用程序在药物发现和开发中的部署 预计组织将提供4个主要好处：(1)提高工作效率 (2)增加候选药物的产量；(3)降低成本 多步骤和化合物文库合成；以及(3)缩短药物发现和 发展时间表。

DESCRIPTION (provided by applicant): Reaction development, the characterization and optimization of reactions used for synthesis, is a major bottleneck in multi-step and compound-library synthesis for drug discovery and development This program is aimed at developing a novel computer software application that guides a chemist through a three-stage sequential experimentation process consisting of: (1) reaction screening to identify the significant factors; (2) improving the reaction and finding the region of the optimum; and (3) locating the optimal settings. The approach integrates an eclectic combination of technologies from experimental design, statistics, experts systems, and laboratory automation. In Phase I, we successfully demonstrated feasibility of the approach by constructing a prototype application and using it to solve reaction development problems in academic and pharmaceutical research settings. In Phase II, we will (1) extend the experimental design and analysis capabilities of the prototype; (2) implement the capability for automated execution of experimental designs; (3) incorporate an intelligent agent; and (4) test, evaluate and validate the software in conjunction with academic, pharmaceutical research, and instrument vendor collaborators. The ultimate goal of the program is to develop a commercial software application that enables chemists to improve their productivity and to accelerate and reduce the cost of drug development. PROPOSED COMMERCIAL APPLICATION: Deployment of the software application In a drug discovery and development organization is expected to offer 4 principal benefits: (1) improve the productivity of the chemist; (2) increase throughput of drug candidates; (3) reduce the cost of multi-step and compound library synthesis; and (3) shorten drug discovery and development timelines.