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Finding a Maximum Common Subgraph from Molecular Structural Formulas through the Maximum Clique Approach Combined with the Ising Model
journal contribution
posted on 2020-05-22, 18:37 authored by Yasuharu OkamotoWe examined the maximum
common subgraph (MCS) of four neuraminidase
inhibitors that were antiviral medication for treating and preventing
type A and B influenza viruses. The MCS was obtained by finding a
maximum clique of an association graph constructed from the two input
chemical structural formulas. Maximum clique problem was reformulated
to Ising Hamiltonian to allow for applying various techniques for
optimization. We observed that the combined label for a vertex composed
of elemental species and chemical bonds significantly worked well
for decreasing the number of vertices in the association graph, which
in turn helped to reduce the computational cost.