Scaffold‐Hopping Potential of Ligand‐Based Similarity Concepts | Zendy

Renner Steffen | Zendy; Schneider Gisbert | Zendy

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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.

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