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No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms.

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Title: No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms.
Authors: Jonathan H. Chen1, Pierre Baldi1
Source: Journal of Chemical Information & Modeling. Sep2009, Vol. 49 Issue 9, p2034-2043. 10p.
Subjects: Chemical reactions, Organic reaction mechanisms, Electrons, Computer assisted research, Drug design, Drug development
Abstract: Predicting the course and major products of arbitrary reactions is a fundamental problem in chemistry, one that chemists must address in a variety of tasks ranging from synthesis design to reaction discovery. Described here is an expert system to predict organic chemical reactions based on a knowledge base of over 1500 manually composed reaction transformation rules. Novel rule extensions are introduced to enable robust predictions and describe detailed reaction mechanisms at the level of electron flows in elementary reaction steps, ensuring that all reactions are properly balanced and atom-mapped. The core reaction prediction functionalities of this expert system are illustrated with applications including: (1) prediction of detailed reaction mechanisms; (2) computer-based learning in organic chemistry; (3) retrosynthetic analysis; and (4) combinatorial library design. Select applications are available via http://cdb.ics.uci.edu. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Chemical Information & Modeling is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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An: 44778990
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PubType: Academic Journal
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  Data: No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms.
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  Data: Predicting the course and major products of arbitrary reactions is a fundamental problem in chemistry, one that chemists must address in a variety of tasks ranging from synthesis design to reaction discovery. Described here is an expert system to predict organic chemical reactions based on a knowledge base of over 1500 manually composed reaction transformation rules. Novel rule extensions are introduced to enable robust predictions and describe detailed reaction mechanisms at the level of electron flows in elementary reaction steps, ensuring that all reactions are properly balanced and atom-mapped. The core reaction prediction functionalities of this expert system are illustrated with applications including: (1) prediction of detailed reaction mechanisms; (2) computer-based learning in organic chemistry; (3) retrosynthetic analysis; and (4) combinatorial library design. Select applications are available via http://cdb.ics.uci.edu. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Chemical Information & Modeling is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1021/ci900157k
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        Text: English
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        StartPage: 2034
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      – SubjectFull: Chemical reactions
        Type: general
      – SubjectFull: Organic reaction mechanisms
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      – SubjectFull: Electrons
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      – SubjectFull: Computer assisted research
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      – SubjectFull: Drug design
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      – SubjectFull: Drug development
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      – TitleFull: No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms.
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