Validating and understanding ring conformations using small molecule crystallographic data

Journal of Chemical Information and Modeling

Volumn 52, Issue 4, 2012, Pages 956-962

  Cottrell, Simon J ^a   Olsson, Tjelvar S G ^a   Taylor, Robin ^a,b   Cole, Jason C ^a   Liebeschuetz, John W ^a  

^a CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTRE   (United Kingdom)

^b Taylor Cheminformatics Software   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES;

CAMBRIDGE STRUCTURAL DATABASE; CONFORMATIONAL PREFERENCES; CRYSTALLOGRAPHIC DATA; RING CONFORMATIONS; RING FRAGMENTS; RING STRUCTURES; SMALL MOLECULES; STRUCTURE BASED DRUG DESIGNS;

CONFORMATIONS;

PIPERIDINE DERIVATIVE; PROTEIN; PYRAN DERIVATIVE; PYRIDINE DERIVATIVE; MOLECULAR LIBRARY; PROTEIN BINDING;

ALGORITHM; ARTICLE; CHEMICAL DATABASE; CHEMISTRY; CLUSTER ANALYSIS; COMPUTER PROGRAM; CONFORMATION; DRUG DESIGN; HUMAN; MOLECULAR LIBRARY; PROTEIN BINDING; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CLUSTER ANALYSIS; CRYSTALLOGRAPHY, X-RAY; DATABASES, CHEMICAL; DRUG DESIGN; HUMANS; MOLECULAR CONFORMATION; PIPERIDINES; PROTEIN BINDING; PROTEINS; PYRANS; PYRIDINES; SMALL MOLECULE LIBRARIES; SOFTWARE;

EID: 84862004125     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci200439d     Document Type: Article

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