Experimental Design Software for Process Development

描述（由申请人提供）：反应开发、表征 和优化用于合成的反应，是一个主要的瓶颈， 用于药物发现和开发的多步骤和化合物库合成 该计划旨在开发一种新颖的计算机软件应用程序， 指导化学家完成三阶段的连续实验过程 包括：（1）反应筛选，以确定显著因素;（2） 改进反应并寻找最佳区域;（3）定位 最佳设置。该方法综合了以下方面的折衷组合： 实验设计、统计学、专家系统和 实验室自动化在第一阶段，我们成功地证明了 该方法通过构建一个原型应用程序，并使用它来解决 学术和药学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 实验设计的执行;（3）结合智能代理;以及 (4)测试，评估和验证软件与学术， 药物研究和仪器供应商合作者。最终目标 该计划的目的是开发一个商业软件应用程序， 化学家，以提高他们的生产力，并加快和降低成本， 药物开发 拟定商业应用： 在药物发现和开发中部署软件应用程序 组织预期提供4个主要利益：（1）提高生产力 （2）增加候选药物的生产量;（3）降低成本 多步骤和化合物库合成;和（3）缩短药物发现， 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.