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Combining fragment docking with graph theory to improve ligand docking for homology model structures

Computational protein–ligand docking is well-known to be prone to inaccuracies in input receptor structures, and it is challenging to obtain good docking results with computationally predicted receptor structures (e.g. through homology modeling). Here we introduce a fragment-based docking method and...

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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Sarfaraz, Sara, Muneer, Iqra, Liu, Haiyan
Formato: Artigo
Idioma:Inglês
Publicado em: Springer International Publishing 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7544562/
https://ncbi.nlm.nih.gov/pubmed/33034007
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-020-00345-7
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