Consensus scoring for protein-ligand interactions.
This article reviews the application of consensus scoring for cases when the target 3D structure is known. Comparing the performance of different methods is not a trivial task, and it appears that consensus scoring usually substantially improves virtual screening performance, contributing to better enrichments. It also seems to improve--albeit less dramatically--the prediction of bound conformations and poses. The prediction of binding energies is still rather inaccurate and although consensus scoring generally improves these predictions, more development is required before it can be used for this purpose in routine lead optimization.
Feher
Miklos
M
Campbell Family Institute for Breast Cancer Research, University Health Network, Toronto Medical Discovery Tower, 101 College Street, Suite 5-361, Toronto, Ontario, M5G 1L7, Canada. mfeher@uhnres.utoronto.ca
D001665:Binding Sites; D019295:Computational Biology / Q000639:trends*; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism; D014584:User-Computer Interface
D008024:Ligands; D011506:Proteins