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...

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Detalles Bibliográficos
Autores principales: Allen, William J., Rizzo, Robert C.
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

Internet

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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