Shapelets: Possibilities and limitations of shape-based virtual screening

Journal of Computational Chemistry

Volumn 29, Issue 1, 2008, Pages 108-114

  Proschak, Ewgenij ^a   Rupp, Matthias ^a   Derksen, Swetlana ^a   Schneider, Gisbert ^a  

^a GOETHE UNIVERSITY   (Germany)

Author keywords

Isosteric groups; Partial matching; Shape; Surface decomposition; Virtual screening

Indexed keywords

COMPUTATIONAL METHODS; GAUSSIAN DISTRIBUTION; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; VIRTUAL REALITY;

GAUSSIAN MODELS; HYPERBOLICAL PARABOLOIDS; VIRTUAL SCREENING;

MOLECULAR RECOGNITION;

EID: 37649005977     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20770     Document Type: Article

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