https://www.selleckchem.com/pr....oducts/Dapagliflozin
Identifying local similarities in binding sites from distant proteins is a major hurdle to rational drug design. We herewith present a novel method, borrowed from computer vision, adapted to mine fragment subpockets and compare them to whole ligand-binding sites. Pockets are represented by pharmacophore-annotated point clouds mimicking ideal ligands or fragments. Point cloud registration is used to find the transformation enabling an optimal overlap of points sharing similar topological and pharmacophoric neighborhoods. The method
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