AI tool learns to build molecules fragment by fragment
By 
Alexander Whiteside2024-11-27T09:28:00
Software tasked with designing a type-II kinase inhibitor suggests 97 candidates in 10 minutes, three of which were both synthesisable and effective at micromolar and nanomolar concentrations
A new machine learning tool for drug design proposes better and more realistic drugs through clever handling of molecular geometries. The FragGen software builds molecules fragment by fragment, and uses different machine learning processes for each decision, to minimise the inherent drawbacks of each. FragGen’s creators were able to select an anticancer target, design a new drug, synthesise it and demonstrate its potency experimentally.