Discovery of molecular glues by modeling ternary complex conformational ensembles and thermodynamic stability
Jesús A. Izaguirre, Zachary A. McDargh, Fabio Trovato, Yujie Wu, Timothy Palpant, Asghar M. Razavi, Cheryl M. Koh, Huafeng Xu
This paper introduces GlueMap, a computational platform for discovering molecular glues by integrating structural modeling and machine learning, showing improved performance over existing models in predicting degradation potency and identifying new degraders.
bioRxiv · Jan 13, 2025 · PreprintBioinformatics