TFD: Torsion fingerprints as a new measure to compare small molecule conformations

Journal of Chemical Information and Modeling

Volumn 52, Issue 6, 2012, Pages 1499-1512

  Schulz Gasch, Tanja ^a   Schärfer, Christin ^b   Guba, Wolfgang ^a   Rarey, Matthias ^b  

^a F HOFFMANN LA ROCHE LTD   (Switzerland)

^b UNIVERSITY OF HAMBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; MOLECULES; TORSIONAL STRESS;

FLEXIBLE MOLECULES; HIGH THROUGHPUT; MODEL GENERATOR; ROOT MEAN SQUARED DEVIATIONS; SINGLE MOLECULE; SINGLE-MOLECULE ANALYSIS; SMALL MOLECULES; VIRTUAL SCREENING;

CONFORMATIONS;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; FACTUAL DATABASE;

DATABASES, FACTUAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION;

EID: 84862895376     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2002318     Document Type: Article

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