9 citations · 9 across the 2 of their papers we have counts for
3 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…
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.…
Reinforcement Learning-Driven Linker Design via Fast Attention-based Point Cloud Alignment
Rebecca M. Neeser, Mehmet Akdel, Daniel Kovtun +1
Proteolysis-Targeting Chimeras (PROTACs) represent a novel class of small molecules which are designed to act as a bridge between an E3 ligase and a disease-relevant protein, there…