2022
Learning to Extend Molecular Scaffolds with Structural Motifs
Krzysztof Maziarz, Henry Richard Jackson-Flux, Pashmina Cameron, Finton Sirockin, Nadine Schneider, Nikolaus Stiefl +2
ICLR 2022poster
Recent advancements in deep learning-based modeling of molecules promise to accelerate in silico drug discovery. A plethora of generative models is available, building molecules either atom-by-atom and bond-by-bond or fragment-by-fragment. However, many drug discovery projects require a fixed scaffo…