Substructure querying | R-group decomposition | Functional groups analysis

Created: 2018-10-25 09:11:08

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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.

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Alzbeta Tuerkova

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Substructure querying | R-group decomposition | Functional groups analysis

Created by Alzbeta Tuerkova on Thursday 25 October 2018 09:11:07 (UTC)

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Funded by: BioVeL, EPSRC, JISC, Microsoft

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