2 papers
cs.LG2026
Scaling Atomistic Protein Binder Design with Generative Pretraining and Test-Time Compute
Kieran Didi, Zuobai Zhang, Guoqing Zhou +11
Protein interaction modeling is central to protein design, which has been transformed by machine learning with applications in drug discovery and beyond. In this landscape, structu…
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…