SIMORGH: Ensemble-Aware Geometric Deep Learning for Apo-State and Cryptic Ligand Binding Site Prediction
Most computational methods identify protein-ligand binding sites from ligand-bound (holo) protein structures, where the binding pocket is already preorganized. Although convenient for benchmarking, this setting differs from the practical drug discovery scenario, in which binding sites must be inferred from ligand-free (apo) proteins. In fact, binding-competent conformations may represent only a…
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