Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0.

ABSTRACT:

Background

Network generation tools coupled with chemical reaction rules have been mainly developed for synthesis planning and more recently for metabolic engineering. Using the same core algorithm, these tools apply a set of rules to a source set of compounds, stopping when a sink set of compounds has been produced. When using the appropriate sink, source and rules, this core algorithm can be used for a variety of applications beyond those it has been developed for.

Results

Here, we showcase the use of the open source workflow RetroPath2.0. First, we mathematically prove that we can generate all structural isomers of a molecule using a reduced set of reaction rules. We then use this enumeration strategy to screen the chemical space around a set of monomers and predict their

SUBMITTER: Koch M 

PROVIDER: S-EPMC5736515 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature