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Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design
[Image: see text] False negative docking outcomes for highly symmetric molecules are a barrier to the accurate evaluation of docking programs, scoring functions, and protocols. This work describes an implementation of a symmetry-corrected root-mean-square deviation (RMSD) method into the program DOC...
Autores principales: | Allen, William J., Rizzo, Robert C. |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical
Society
2014
|
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3958141/ https://www.ncbi.nlm.nih.gov/pubmed/24410429 http://dx.doi.org/10.1021/ci400534h |
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