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Evaluation of Distance Metrics for Ligand‐Based Similarity Searching
Author(s) -
Fechner Uli,
Schneider Gisbert
Publication year - 2004
Publication title -
chembiochem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.05
H-Index - 126
eISSN - 1439-7633
pISSN - 1439-4227
DOI - 10.1002/cbic.200300812
Subject(s) - similarity (geometry) , ranking (information retrieval) , unification , chemical similarity , information retrieval , yield (engineering) , computer science , chemical space , similitude , data mining , set (abstract data type) , ligand (biochemistry) , combinatorial chemistry , chemistry , artificial intelligence , structural similarity , bioinformatics , biology , drug discovery , physics , programming language , biochemistry , receptor , image (mathematics) , thermodynamics
A new way to the library . Chemical similarity searching methods can be combined to yield focused compound libraries that contain a significant proportion of active molecules. A straightforward procedure is described that is grounded on the unification of sets of top‐ranking compounds retrieved by different similarity metrics (see figure).