Open AccessRetroRules: a database of reaction rules for engineering biology
Author(s) -
Thomas Duigou,
Melchior Du,
Pablo Carbonell,
JeanLoup Faulon
Publication year - 2018
Publication title -
nucleic acids research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 9.008
H-Index - 537
eISSN - 1362-4954
pISSN - 0305-1048
DOI - 10.1093/nar/gky940
Subject(s) - workflow , biology , retrosynthetic analysis , context (archaeology) , synthetic biology , set (abstract data type) , representation (politics) , computational biology , chemical database , active database , metabolic engineering , combinatorial chemistry , computer science , database , bioinformatics , enzyme , biochemistry , stereochemistry , programming language , chemistry , paleontology , total synthesis , politics , political science , law
RetroRules is a database of reaction rules for metabolic engineering (https://retrorules.org). Reaction rules are generic descriptions of chemical reactions that can be used in retrosynthesis workflows in order to enumerate all possible biosynthetic routes connecting a target molecule to its precursors. The use of such rules is becoming increasingly important in the context of synthetic biology applied to de novo pathway discovery and in systems biology to discover underground metabolism due to enzyme promiscuity. Here, we provide for the first time a complete set containing >400 000 stereochemistry-aware reaction rules extracted from public databases and expressed in the community-standard SMARTS (SMIRKS) format, augmented by a rule representation at different levels of specificity (the atomic environment around the reaction center). Such numerous representations of reactions expand natural chemical diversity by predicting de novo reactions of promiscuous enzymes.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom