Conformer generation with OMEGA: Learning from the data set and the analysis of failures

Journal of Chemical Information and Modeling

Volumn 52, Issue 11, 2012, Pages 2919-2936

  Hawkins, Paul C D ^a   Nicholls, Anthony ^a  

^a OpenEye Scientific Software Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CELL PROLIFERATION; CONFORMATIONS; PUBLISHING;

CRYSTALLOGRAPHIC STRUCTURE; DATA SET; HAWKINS; HIGH QUALITY; LIGAND CONFORMATIONS; PARENT COMPOUNDS; PROPERTY SPACES; VALIDATION DATA;

FAILURE (MECHANICAL);

LIGAND; PROTEIN;

ALGORITHM; ARTICLE; CHEMICAL DATABASE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CONFORMATION; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DATABASES, CHEMICAL; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEINS; SOFTWARE;

EID: 84869987609     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300314k     Document Type: Article

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