BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
Assessing the Generalizability of Machine Learning and Physics-Based Methods with DNA-Encoded Libraries
Marissa Dolorfino, Daniel Santos Perez, Yao Fu…·Terra Sztain
The paper evaluates ML and physics-based methods for predicting protein-ligand binding using DNA-encoded libraries, finding that no single method consistently generalizes to out-of-distribution chemical space.