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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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| Publicado no: | J Comput Aided Mol Des |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Springer International Publishing
2020
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| 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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