Automated Biochemical Reaction Coder (Reactionizer) v1

Software · Mon May 21 00:00:00 EDT 2018

DOI:https://doi.org/10.11578/dc.20190124.3· OSTI ID:1491826 · Code ID:22914

Bowen, Benjamin P. ^[1]; Erbilgin, Onur ^[1]

---

1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

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.

• Short Name / Acronym: Reactionizer v1
• Project Type: Closed Source
• Site Accession Number: 2018-029
• Software Type: Scientific
• License(s): Other
• Research Organization: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE

  ---

  Primary Award/Contract Number:

  AC02-05CH11231
• DOE Contract Number: AC02-05CH11231
• Code ID: 22914
• OSTI ID: 1491826
• Country of Origin: United States