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...
| Main Authors: | , |
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| Format: | Online |
| Language: | English |
| Published: |
Springer International Publishing
2015
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4464052/ |