Searching substructures in fragment spaces
2011
Searching Substructures in Fragment Spaces
publication
Author Information
Author(s): H-C Ehrlich, M Rarey
Primary Institution: Center for Bioinformatics, University of Hamburg
Hypothesis
A method that excludes undesired products via substructure definition from a fragment space is needed.
Conclusion
The VF2 approach is superior in running time for excluding undesired substructures from fragment spaces.
Supporting Evidence
- Fragment spaces model a large number of chemical compounds.
- The algorithms modify fragment spaces to exclude undesired products.
Takeaway
The study looks at ways to filter out unwanted chemical structures from a large collection of fragments, and found one method works faster than another.
Methodology
Two algorithms were compared to modify a fragment space to exclude certain substructures.
Digital Object Identifier (DOI)
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