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For Workflow:
Substructure querying | R-group decomposition | Functional groups analysis
Substructure querying | R-group decomposit...
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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:
Alzbeta Tuerkova
Barbara Zdrazil