101 citations · 155 across the 7 of their papers we have counts for
Showing 2025Show all
2 papers · 1 filter
q-bio.BM2025
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…
cs.LG2025
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…