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

合成有机计划继续支持耶鲁大学化学系威廉·L·乔根森博士的研究。他的研究涉及交互式计算机程序CAMEO，该程序正在开发中，用于在给定起始材料和条件的情况下预测有机反应的产物。该程序使用机械原理对反应的大类进行预测。其目的是让客串尽可能地模拟合成有机化学家的逻辑过程。因此，除了开发一种辅助设计有机合成的工具外，该项目的一个重要方面是确定逻辑并将其转化为管理有机反应的基本组织原则。已实现的反应包括：(1)碱催化反应、有机金属反应、叶立德化学和有机硅化学；(2)以碳正离子为中间体的亲电反应，包括亲电芳香族取代反应；(3)周环反应，即环加成反应、电环反应和Sigma重排反应。计划改进杂环化学的处理，以及用于卡宾、硝烯和自由基的生成和反应的新模块。还将实施官能团的标准氧化和还原以及改进对用户的反馈的功能。

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.