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Type: KNIME Tag: r-group decomposition User: Alzbeta Tuerkova Licence: by-sa
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4501?size=60x60 At Alzbeta Tuerkova

Workflow Substructure querying | R-group decomposit... (1)

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This workflow creates maximum common substructure (MCS) out of the provided structures and then substructure mining using MCS as a structural query is performed. Obtained hits are then subjected to R-group decomposition to explore their functional groups. Optionally, physicochemical descriptors for individual functional groups can be calculated.

Created: 2018-10-25

Credits: User Alzbeta Tuerkova User Barbara Zdrazil

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Funded by: BioVeL, EPSRC, JISC, Microsoft

Affiliates: myGrid, Taverna, BioCatalogue
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