Algorithmique de graphes pour la similarité structurelle de molécules et de réactions
Stefi Nouleho Ilemo · theses.fr (ABES) · 2020
A synthesis pathway is, for a given molecule, a sequence of reactions making possible to obtain it from purchasable molecules or easily synthesizable. In chemoinformatics, predicting or assisting the conception of synthesis pathways for new molecules is a challenge. It consists in analyzing the very large databases of existing molecular reactions to build new synthesis pathways from existing plans of similar molecules. In this context, the similarity between molecules relies on their topology.We introduce a structural representation of molecules called the graph of cycles. This representation is based on the cycles in the molecular graph and their interconnections.This representation is canonical and allows us to define a similarity measure between structures of molecules and is computable in a reasonable amount of time. Our studies show that it is more adapted for works on synthesis pathways than the other existing similarity measures.Based on the graph of cycles, we proposed a classification of reactions according to the effects on the structure of molecules. This is the first step for the prediction of synthesis pathways.