CAMEO: Understanding Organic Reactivity to Allow the Logical Prediction of Reaction Products

合成有机项目继续支持耶鲁大学化学系William L. Jorgensen博士的研究。他的研究涉及交互式计算机程序CAMEO，该程序正在开发中，用于预测给定起始材料和条件下有机反应的产物。该程序使用广泛反应类别的机械原理来进行预测。其目的是让CAMEO尽可能地模拟合成有机化学家的逻辑过程。因此，该项目的一个重要方面是确定逻辑，并根据控制有机反应的基本组织原则将其铸造，同时开发一种工具来帮助设计有机合成。已经实现的反应类别包括：(1)碱催化过程，有机金属反应，酰化物化学和有机硅化学，(2)以碳离子为中间体的亲电过程，包括亲电芳香取代，以及(3)周环反应，即环加成。电循环过程与矩阵重排。改进的处理杂环化学计划以及新的模块的创建和反应的碳，亚硝基，和自由基。标准的氧化和官能团的还原也将与改进用户反馈的特性一起实现。

The Synthetic Organic Program continues to support the research of Dr. William L. Jorgensen of the Department of Chemistry at Yale University. His research is concerned with the interactive computer program, CAMEO, which is being developed to predict the products of organic reactions given starting materials and conditions. The program uses mechanistic principles for broad classes of reactions to make its predictions. The intent is for CAMEO to mimic the logical processes of a synthetic organic chemist as closely as possible. Consequently, an important aspect of the project is to identify the logic and cast it in terms of fundamental organizing principles governing organic reactions in addition to developing a tool to aid in the design of organic syntheses. The classes of reactions that have been implemented cover (1) base catalyzed processes, organometallic reactions, ylide chemistry and organosilicon chemistry, (2) electrophilic processes involving carbonium ions as intermediates including electrophilic aromatic substitution, and (3) pericyclic reactions, i.e., cycloadditions, electrocyclic processes and sigmatropic rearrangements. Improved treatment of heterocyclic chemistry is planned as well as new modules for the creation and reactions of carbenes, nitrenes, and free radicals. Standard oxidations and reductions of functional groups will also be implemented along with features to improve feedback to the user.