Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

[Image: see text] Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of an initial 3D structure from a library of fragments; exhaustive enumeration of all rotatable torsions using values drawn f...

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Detalles Bibliográficos
Autores principales: Hawkins, Paul C. D., Skillman, A. Geoffrey, Warren, Gregory L., Ellingson, Benjamin A., Stahl, Matthew T.
Formato: Texto
Lenguaje:English
Publicado: American Chemical Society 2010
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2859685/
https://www.ncbi.nlm.nih.gov/pubmed/20235588
http://dx.doi.org/10.1021/ci100031x

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2859685/
https://www.ncbi.nlm.nih.gov/pubmed/20235588
http://dx.doi.org/10.1021/ci100031x

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