Unsupervised 3D ring template searching as an ideas generator for scaffold hopping: Use of the LAMDA, RigFit, and Field-Based Similarity Search (FBSS) methods

Journal of Chemical Information and Modeling

Volumn 46, Issue 5, 2006, Pages 1882-1890

  Bohl, Martin ^a   Loeprecht, Björn ^a   Wendt, Bernd ^b   Heritage, Trevor ^c,e   Richmond, Nicola J ^d,f   Willett, Peter ^d  

^a Tripos GmbH   (Germany)

^b Tripos Discovery Research Ltd   (United Kingdom)

^c TRIPOS INC   (United States)

^d UNIVERSITY OF SHEFFIELD   (United Kingdom)

^e ELSEVIER MASSON   (France)

^f GLAXOSMITHKLINE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DATA PROCESSING; DATABASE SYSTEMS; SCAFFOLDS; SEARCH ENGINES;

CENTROID CONNECTING PATH (CCP); FIELD-BASED SIMILARITY SEARCH (FBSS); RING CENTROIDS; TEMPLATE SEARCHING;

CRYSTAL STRUCTURE;

ARTICLE; CHEMICAL STRUCTURE; DATA BASE;

DATABASE MANAGEMENT SYSTEMS; MOLECULAR STRUCTURE;

EID: 33750342738     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci049657k     Document Type: Article

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