35 citations · 35 across the 2 of their papers we have counts for
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cs.LG2026
DBMol: Design of High-Affinity, Target-Specific Small Molecules through Structure Prediction Models
Yiming Qin, Kai Yi, Miruna Cretu +3
Designing small molecule ligands that bind with high affinity to specific protein pockets is a fundamental goal in drug discovery, as small molecules constitute a major fraction of…
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…