Systematic mining of analog series with related core structures in multi-target activity space

Journal of Computer-Aided Molecular Design

Volumn 27, Issue 8, 2013, Pages 665-674

  Gupta Ostermann, Disha ^a   Hu, Ye ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

Analog series; Biological targets; Compound activity data; Compound series matrix; Core structures; Matched molecular pairs; Matching molecular series; Structural relationships

Indexed keywords

DATA MINING;

ANALOG SERIES; BIOLOGICAL TARGETS; COMPOUND ACTIVITY DATA; COMPOUND SERIES MATRIX; CORE STRUCTURE; MATCHED MOLECULAR PAIR; MATCHING MOLECULAR SERIES; MATCHINGS; MATRIX; MOLECULAR PAIRS; STRUCTURAL RELATIONSHIP;

MATRIX ALGEBRA;

ARTICLE; DATA MINING; DRUG ACTIVITY; DRUG DESIGN; DRUG STRUCTURE; DRUG TARGETING; PRIORITY JOURNAL; STRUCTURE ACTIVITY RELATION; VIRTUAL REALITY;

DATA MINING; DATABASES, PHARMACEUTICAL; DRUG DESIGN; PHARMACEUTICAL PREPARATIONS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84884675668     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-013-9671-5     Document Type: Article

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