Algorithm for the Pruning of Synthesis Graphs.

ABSTRACT: Synthesis route planning is in the core of chemical intelligence that will power the autonomous chemistry platforms. In this task, we rely on algorithms to generate possible synthesis routes with the help of retro- and forward-synthetic approaches. Generated synthesis routes can be merged into a synthesis graph which represents theoretical pathways to the target molecule. However, it is often required to modify a synthesis graph due to typical constraints. These constraints might include "undesirable substances", e.g., an intermediate that the chemist does not favor or substances that might be toxic. Consequently, we need to prune the synthesis graph by the elimination of such undesirable substances. Synthesis graphs can be represented as directed (not necessarily acyclic) bipartite graphs

SUBMITTER: Zahoranszky-Kohalmi G 

PROVIDER: S-EPMC9093600 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature