Automatic generation of Markush structures from specific compounds

Abstract Markush structures play an important role in cheminformatics, especially in chemical patents. This paper presents a novel algorithm for automatically generating Markush structures from series of specific compounds. This method can effectively be used to assist patent drafting or to compose combinatorial libraries based on several molecules of interest. According to the authors’ knowledge, the presented algorithm is the first solution to this problem. It is available in multiple software products of ChemAxon.

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