Cargando…
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...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2015
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4464052/ https://www.ncbi.nlm.nih.gov/pubmed/25940276 http://dx.doi.org/10.1007/s10822-015-9846-3 |