Andy T. Merritt

Expanding the scope of a catalogue search to bioisosteric fragment merges using a graph database approach

This paper introduces a graph database approach to expand fragment merging by incorporating bioisosteric substructures, improving computational efficiency and chemical diversity in drug design.

The use of a graph database is a complementary approach to a classical similarity search for identifying commercially available fragment merges

The paper uses a graph database to identify fragment merges from chemical catalogues, finding complementary results to traditional similarity searches.

Incorporating Target-Specific Pharmacophoric Information Into Deep Generative Models For Fragment Elaboration

STRIFE improves fragment elaboration by incorporating pharmacophoric information from protein targets, outperforming existing methods in generating ligand-efficient structures.