Knowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock
- Author(s): Jain, Ajay
- Cleves, AE
- Jain, AN
- et al.
Published Web Locationhttp://europepmc.org/articles/PMC4464052?pdf=render
© 2015 The Author(s) 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-do