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Title: Automated Biochemical Reaction Coder (Reactionizer) v1

Abstract

An algorithm that infers the reaction SMARTS pattern for a biochemical reaction, given an atom-atom mapped reaction input. The algorithm can create patterns of variable specificity, depending on user needs. The SMARTS patterns can be used to computationally assess hypothetical biochemical reactions that would generate hypothetical or novel compounds. If all known compounds are run through all known SMARTS, a theoretical biochemical reaction network could be formed for biological discovery purposes.

Developers:
 [1];  [1]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Release Date:
Project Type:
Closed Source, Site Hosted
Software Type:
Scientific
Licenses:
Other
Sponsoring Org.:
USDOE

Primary Award/Contract Number:
AC02-05CH11231
Code ID:
22914
Site Accession Number:
2018-029
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Country of Origin:
United States

Citation Formats

Bowen, Benjamin P., Erbilgin, Onur, and USDOE. Automated Biochemical Reaction Coder (Reactionizer) v1. Computer software. USDOE. 21 May. 2018. Web. doi:10.11578/dc.20190124.3.
Bowen, Benjamin P., Erbilgin, Onur, & USDOE. (2018, May 21). Automated Biochemical Reaction Coder (Reactionizer) v1 [Computer software]. doi:10.11578/dc.20190124.3.
Bowen, Benjamin P., Erbilgin, Onur, and USDOE. Automated Biochemical Reaction Coder (Reactionizer) v1. Computer software. May 21, 2018. doi:10.11578/dc.20190124.3.
@misc{osti_1491826,
title = {Automated Biochemical Reaction Coder (Reactionizer) v1},
author = {Bowen, Benjamin P. and Erbilgin, Onur and USDOE},
abstractNote = {An algorithm that infers the reaction SMARTS pattern for a biochemical reaction, given an atom-atom mapped reaction input. The algorithm can create patterns of variable specificity, depending on user needs. The SMARTS patterns can be used to computationally assess hypothetical biochemical reactions that would generate hypothetical or novel compounds. If all known compounds are run through all known SMARTS, a theoretical biochemical reaction network could be formed for biological discovery purposes.},
doi = {10.11578/dc.20190124.3},
year = {2018},
month = {5},
note =
}

Software:

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