101 citations · 152 across the 5 of their papers we have counts for
6 papers
Flow-Based Fragment Identification via Binding Site-Specific Latent Representations
Rebecca Manuela Neeser, Ilia Igashov, Arne Schneuing +3
Fragment-based drug design is a promising strategy leveraging the binding of small chemical moieties that can efficiently guide drug discovery. The initial step of fragment identif…
Multi-domain Distribution Learning for De Novo Drug Design
Arne Schneuing, Ilia Igashov, Adrian W. Dobbelstein +3
We introduce DrugFlow, a generative model for structure-based drug design that integrates continuous flow matching with discrete Markov bridges, demonstrating state-of-the-art perf…
SynFlowNet: Design of Diverse and Novel Molecules with Synthesis Constraints
Miruna Cretu, Charles Harris, Ilia Igashov +6
Generative models see increasing use in computer-aided drug design. However, while performing well at capturing distributions of molecular motifs, they often produce synthetically…
RetroBridge: Modeling Retrosynthesis with Markov Bridges
Ilia Igashov, Arne Schneuing, Marwin Segler +2
Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each…
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…
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…