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Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts
Author(s) -
Renner Steffen,
Schneider Gisbert
Publication year - 2006
Publication title -
chemmedchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.817
H-Index - 100
eISSN - 1860-7187
pISSN - 1860-7179
DOI - 10.1002/cmdc.200500005
Subject(s) - scaffold , pharmacophore , virtual screening , similarity (geometry) , ligand (biochemistry) , computer science , computational biology , chemistry , biological system , biology , artificial intelligence , stereochemistry , receptor , biochemistry , database , image (mathematics)
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.