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Found 3 papers, 2 papers with code
AANet: Virtual Screening under Structural Uncertainty via Alignment and Aggregation
Virtual screening (VS) is a critical component of modern drug discovery, yet most existing methods--whether physics-based or deep learning-based--are developed around holo protein structures with known ligand-bound pockets.
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics
Recent advancements in structure-based drug design (SBDD) have significantly enhanced the efficiency and precision of drug discovery by generating molecules tailored to bind specific protein pockets.
DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening
Virtual screening, which identifies potential drugs from vast compound databases to bind with a particular protein pocket, is a critical step in AI-assisted drug discovery.
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