Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts

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. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2452/2006/z500005_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.