首页> 外文期刊>Journal of Chemical Information and Computer Sciences >SOPHIA, A KNOWLEDGE BASE-GUIDED REACTION PREDICTION SYSTEM - UTILIZATION OF A KNOWLEDGE BASE DERIVED FROM A REACTION DATABASE
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SOPHIA, A KNOWLEDGE BASE-GUIDED REACTION PREDICTION SYSTEM - UTILIZATION OF A KNOWLEDGE BASE DERIVED FROM A REACTION DATABASE

机译:SOPHIA,一种基于知识库的反应预测系统-利用基于反应数据库的知识库

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摘要

A reaction prediction system called SOPHIA (System for organic reaction prediction by heuristic approach) has been developed to predict possible products and the product ratio from arbitrary reactants under arbitrary reaction conditions. As a first step in developing SOPHIA we used the reaction knowledge base of the organic synthesis design system AIPHOS, which was derived from a reaction database, as a general knowledge base for reaction prediction. It became possible to automatically perceive a reaction site and to predict possible reaction paths without the user's designation of a specific reaction type or category. This paper describes the philosophy of SOPHIA and the current level of development together with an overview and first results. [References: 24]
机译:已经开发了一种称为SOPHIA(通过启发式方法进行有机反应预测的系统)的反应预测系统,以预测可能的产物以及在任意反应条件下来自任意反应物的产物比率。作为开发SOPHIA的第一步,我们使用了有机合成设计系统AIPHOS的反应知识库(该反应知识库是从反应数据库中获得的),作为反应预测的一般知识库。无需用户指定特定的反应类型或类别,就可以自动感知反应位置并预测可能的反应路径。本文介绍了SOPHIA的理念和当前的发展水平,并给出了概述和初步结果。 [参考:24]

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