10 citations · 16 across the 5 of their papers we have counts for
3 papers · 1 filter
Discontinuous Epitope Fragments as Sufficient Target Templates for Efficient Binder Design
Zhenfeng Deng, Ruijie Hou, Ningrui Xie +2
Recent advances in structure-based protein design have accelerated de novo binder generation, yet interfaces on large domains or spanning multiple domains remain challenging due to…
Scalable and Cost-Efficient de Novo Template-Based Molecular Generation
Piotr Gaiński, Oussama Boussif, Andrei Rekesh +5
Template-based molecular generation offers a promising avenue for drug design by ensuring generated compounds are synthetically accessible through predefined reaction templates and…
Generative Active Learning for the Search of Small-molecule Protein Binders
Maksym Korablyov, Cheng-Hao Liu, Moksh Jain +31
Despite substantial progress in machine learning for scientific discovery in recent years, truly de novo design of small molecules which exhibit a property of interest remains a si…