Journal of Medicinal Chemistry
Journal of Medicinal Chemistry
5 years ago

The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database

The Fragment Network: A Chemistry Recommendation Engine Built Using a Graph Database
Marcel L. Verdonk, Richard J. Hall, Christopher W. Murray
The hit validation stage of a fragment-based drug discovery campaign involves probing the SAR around one or more fragment hits. This often requires a search for similar compounds in a corporate collection or from commercial suppliers. The Fragment Network is a graph database that allows a user to efficiently search chemical space around a compound of interest. The result set is chemically intuitive, naturally grouped by substitution pattern and meaningfully sorted according to the number of observations of each transformation in medicinal chemistry databases. This paper describes the algorithms used to construct and search the Fragment Network and provides examples of how it may be used in a drug discovery context.

Publisher URL: http://dx.doi.org/10.1021/acs.jmedchem.7b00809

DOI: 10.1021/acs.jmedchem.7b00809

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