Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search.

ABSTRACT: Fragment merging is a promising approach to progressing fragments directly to on-scale potency: each designed compound incorporates the structural motifs of overlapping fragments in a way that ensures compounds recapitulate multiple high-quality interactions. Searching commercial catalogues provides one useful way to quickly and cheaply identify such merges and circumvents the challenge of synthetic accessibility, provided they can be readily identified. Here, we demonstrate that the Fragment Network, a graph database that provides a novel way to explore the chemical space surrounding fragment hits, is well-suited to this challenge. We use an iteration of the database containing >120 million catalogue compounds to find fragment merges for four crystallographic screening campaigns and contr

SUBMITTER: Wills S 

PROVIDER: S-EPMC10268959 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature