The use of a graph database is a complementary approach to a classical similarity search for identifying commercially available fragment merges
Stephanie Wills, Rubén Sánchez-García, Tim Dudgeon, Stephen D. Roughley, Andy T. Merritt, Roderick E. Hubbard, James E. P. Davidson, F. von Delft, Charlotte Mary Deane
The paper uses a graph database to identify fragment merges from chemical catalogues, finding complementary results to traditional similarity searches.
Journal of Chemical Information and Modeling · May 25, 2023Peer-reviewedBioinformatics