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Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock
Prediction of the bound configuration of small-molecule ligands that differ substantially from the cognate ligand of a protein co-crystal structure is much more challenging than re-docking the cognate ligand. Success rates for cross-docking in the range of 20–30 % are common. We present an approach...
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| Udgivet i: | J Comput Aided Mol Des |
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| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
Springer International Publishing
2015
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4464052/ https://ncbi.nlm.nih.gov/pubmed/25940276 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-015-9846-3 |
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