Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
Steffen Renner, Gisbert Schneider · ChemMedChem · 2005
Virtual screening: Different similarity searching descriptors were compared for scaffold hopping. The pharmacophore pair CATS descriptor performed best for ligand classes with a high fraction (fract) of different scaffolds, MACCS fingerprints were best for classes with low scaffold diversity. The methods complemented each other in retrieving scaffolds.