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Mining Molecular Fragments: Finding Relevant Substructures of Molecules

ICDM, pp.51-58, (2002)

Cited by: 535|Views120
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Abstract

We present an algorithm to find fragments in a set of molecules that help to discriminate between different classes of for instance, activity in a drug discovery context. Instead of carrying out a brute-force search, our method generates fragments by embedding them in all appropriate molecules in parallel and prunes the search tree based ...More

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