[Falcon, Wilfredo Evangelista, Sally R Ellingson, Jeremy C Smith, and Jerome Baudry. “Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations Are Needed To Reproduce Known Ligand Binding?” The Journal of Physical Chemistry B 123, no. 25 (2019): 5189–95.] (https://doi.org/10.1021/acs.jpcb.8b11491)
Different protein conformations for docking were obtained from MD simulations. The article compared docking performance obtained by using all conformations obtained from MD simulations with docking performance achieved by only using a subset of the conformers. Performance using all conformations outperformed the results obtained by using the clustered conformations. However, the computing power required was much greater, and using only the clustered conformations can still provide good results.
[Falcon, Wilfredo Evangelista, Sally R Ellingson, Jeremy C Smith, and Jerome Baudry. “Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations Are Needed To Reproduce Known Ligand Binding?” The Journal of Physical Chemistry B 123, no. 25 (2019): 5189–95.] (https://doi.org/10.1021/acs.jpcb.8b11491)
Different protein conformations for docking were obtained from MD simulations. The article compared docking performance obtained by using all conformations obtained from MD simulations with docking performance achieved by only using a subset of the conformers. Performance using all conformations outperformed the results obtained by using the clustered conformations. However, the computing power required was much greater, and using only the clustered conformations can still provide good results.