101 citations · 155 across the 7 of their papers we have counts for
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cs.LG2022★ 35 cited
Equivariant 3D-Conditional Diffusion Models for Molecular Linker Design
Ilia Igashov, Hannes Stärk, Clément Vignac +5
Fragment-based drug discovery has been an effective paradigm in early-stage drug development. An open challenge in this area is designing linkers between disconnected molecular fra…
q-bio.BM2022★ 101 cited
Structure-based Drug Design with Equivariant Diffusion Models
Arne Schneuing, Charles Harris, Yuanqi Du +10
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods lev…