2 papers
q-bio.BM2024
From Static to Dynamic Structures: Improving Binding Affinity Prediction with Graph-Based Deep Learning
Yaosen Min, Ye Wei, Peizhuo Wang +10
Accurate prediction of protein-ligand binding affinities is an essential challenge in structure-based drug design. Despite recent advances in data-driven methods for affinity predi…
cond-mat.mtrl-sci2024
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…