G - Physics – 06 – F
Patent
G - Physics
06
F
G06F 19/00 (2011.01) G06F 17/30 (2006.01)
Patent
CA 2440819
The invention concerns a new method for automatically and dynamically generating hierarchical topological trees of 2D- or 3D-structural formulas for structurally characterized chemical compounds, especially drug-like molecules, wherein the molecular graph of each 2D- or 3D-structure for a chemical compound is analyzed in terms of topological key features, the Largest Topological Substructure (LTS) and the proper Topological Cluster Centre (TCC) are created for each molecular graph, the ranking of the classes of topological key features and/or the ranking within each class of topological key features present in the TCC is used to generate a connected hierarchical Topological Sequence Path (TSP) of sentinel molecules from each molecular graph, and different molecular graphs and their Topological Sequence Paths (TSPs) share common vertices for common topological key features thus growing a Topological Structure Tree (TST), each chemical compound from the input stream is attached as a leaf node to the appropriate Largest Topological Substructure (LTS) node in the tree.Le A 35 197- Foreign Countries- 6 -
L'invention porte sur un nouveau procédé d'élaboration automatique et dynamique d'arbres topologiques hiérarchisés de formules structurelles en 2D et 3D permettant de caractériser structurellement des composés chimiques et spécialement des molécules du type médicament. A cet effet on analyse en terme de traits topologiques clefs le graphe moléculaire des structures en 2D et en 3D d'un composé chimique, et on crée pour chacun des graphes moléculaires une substructure topologique la plus importante (LTS) et son propre centre topologique d'agrégation (TCC), puis on utilise la hiérarchie des classes de traits topologiques clefs et/ou la hiérarchie des classes de traits topologiques clefs du TCC pour élaborer un cheminement séquentiel topologique (TSP) hiérarchisé connecté de molécules sentinelles pour chacun des graphes moléculaires. Les différents graphes moléculaires et leurs TSP, partageant des noeuds commun correspondant à des traits topologiques communs, forment un arbre topologique structurel (TST) dans lequel chacun des composés chimiques du courant entrant forme un noeud feuille rattaché au noeud LTS approprié de l'arbre.
Jensen Axel
Seidler Stefan
Aktiengesellschaft Bayer
Bayer Schering Pharma Aktiengesellschaft
Fetherstonhaugh & Co.
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