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Authors: Melchior du Lac, Thomas Duigou, Joan Hérisson, Pablo Carbonell, Neil Swainston, Valentin Zulkower, Forum Shah, Léon Faure, Mostafa Mahdy, Paul Soudier, Jean-Loup Faulon

Date Published: 15th Jun 2020

Publication Type: Journal

Abstract (Expand)

RetroRules is a database of reaction rules for metabolic engineering ( 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.

Authors: T. Duigou, M. du Lac, P. Carbonell, J. L. Faulon

Date Published: No date defined

Publication Type: Not specified

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