Rationalizing three-dimensional activity landscapes and the influence of molecular representations on landscape topology and the formation of activity cliffs

Journal of Chemical Information and Modeling

Volumn 50, Issue 6, 2010, Pages 1021-1033

  Peltason, Lisa ^a   Iyer, Preeti ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

LANDFORMS;

COMPUTATIONAL APPROACH; INFORMATION CONTENTS; LANDSCAPE FEATURE; MOLECULAR REPRESENTATIONS; SIMILARITY DISTRIBUTION; STRUCTURE ACTIVITY RELATIONSHIPS; THREEDIMENSIONAL (3-D); TOPOGRAPHICAL MAPS;

TOPOLOGY;

ARTICLE; COMPUTER GRAPHICS; DRUG SCREENING; HUMAN; QUALITY CONTROL; STRUCTURE ACTIVITY RELATION;

COMPUTER GRAPHICS; DRUG EVALUATION, PRECLINICAL; HUMANS; QUALITY CONTROL; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 77954082092     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100091e     Document Type: Article

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