2 papers
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.LG2024
FSscore: A Machine Learning-based Synthetic Feasibility Score Leveraging Human Expertise
Rebecca M. Neeser, Bruno Correia, Philippe Schwaller
Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks.…