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Chemical language model for identifying functionally similar molecules across structural variants
A chemical language model identifies functionally similar molecules to a query by using SMILES strings and different canonicalization algorithms. This method finds structurally distinct but functionally analogous molecules, aiding drug discovery by focusing on functional rather than structural similarities. Background Chemical similarity searches...
Published: 10/21/2024   |   Inventor(s): Andrew Ellington, Clayton Kosonocky, Aaron Feller
Keywords(s):  
Category(s): Life sciences > Medical technology > TechBio (software innovation in healthcare)