Pathfinder─Navigating and Analyzing Chemical Reaction Networks with an Efficient Graph-Based Approach.

ABSTRACT: While the field of first-principles explorations into chemical reaction space has been continuously growing, the development of strategies for analyzing resulting chemical reaction networks (CRNs) is lagging behind. A CRN consists of compounds linked by reactions. Analyzing how these compounds are transformed into one another based on kinetic modeling is a nontrivial task. Here, we present the graph-optimization-driven algorithm and program Pathfinder to allow for such an analysis of a CRN. The CRN for this work has been obtained with our open-source Chemoton reaction network exploration software. Chemoton probes reactive combinations of compounds for elementary steps and sorts them into reactions. By encoding these reactions of the CRN as a graph consisting of compound and reaction vertic

SUBMITTER: Turtscher PL 

PROVIDER: S-EPMC9832502 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature