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 representations exactly encode, and how they relate to conventional notions of structural…
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