Javier S. Utgés

Interrogating contrastive learning embeddings for structure-based virtual screening: a case study on DrugCLIP

Virtual screening has become central to early-stage drug discovery, and structure-based approaches have recently been reframed as a retrieval problem through contrastive learning methods such as DrugCLIP, which project protein pockets and ligands into a shared embedding space. However, what these abstract representatio...