Learning the Edit Costs of the Graph Edit Distance Applied to Ligand-Based Virtual Screening.
CONCLUSION: This study shows that the graph edit distance along with learned edit costs is useful to identify bioactivity similarities in a structurally diverse group of molecules. Furthermore, the target-specific edit costs might provide useful structure-activity information for future drug-design efforts.
PMID: 32493194 [PubMed - as supplied by publisher]
Source: Current Topics in Medicinal Chemistry - Category: Chemistry Authors: Garcia-Hernandez C, Fernández A, Serratosa F Tags: Curr Top Med Chem Source Type: research