Expanding the scope of a catalogue search to bioisosteric fragment merges using a graph database approach
Stephanie Wills,
Ruben Sanchez-Garcia,
Stephen D. Roughley
et al.
Abstract:The efficiency of fragment-to-lead optimization could be improved by automated workflows for the design of follow-up compounds. Pipelines that are able to fully exploit the interaction opportunities identified from the crystal structures of bound fragments would greatly aid this goal. To do so, these pipelines need to require minimal intervention from the user and be computationally efficient. In this work, we describe an updated version of our fragment merging methodology, which provides several feature enhan… Show more
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