Comparison of structure fingerprint and molecular interaction field based methods in explaining biological similarity of small molecules in cell-based screens

Journal of Computer-Aided Molecular Design

Volumn 23, Issue 4, 2009, Pages 227-239

  Tiikkainen, Pekka ^a   Poso, Antti ^b   Kallioniemi, Olli ^a  

^a UNIVERSITY OF TURKU   (Finland)

^b UNIVERSITY OF EASTERN FINLAND   (Finland)

Author keywords

Chemical similarity; Data fusion; Ligand based virtual screening; NCI 60

Indexed keywords

CELL CULTURE; DATA FUSION; MOLECULES;

CANCER CELL LINES; CELL-BASED SCREENS; CHEMICAL SIMILARITY; DATA SET; LIGAND-BASED VIRTUAL SCREENING; MOLECULAR INTERACTION FIELDS; NCI-60; SIMILARITY SCORES; SMALL MOLECULES; VIRTUAL SCREENING;

LIGANDS;

CHEMICAL COMPOUND; LIGAND;

ALGORITHM; ARTICLE; CALCULATION; CANCER CELL CULTURE; CHEMICAL STRUCTURE; CONTROLLED STUDY; DRUG SCREENING; MOLECULAR INTERACTION; PRIORITY JOURNAL; SCORING SYSTEM;

EID: 61749099551     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-008-9253-0     Document Type: Article

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