Enrichment in virtual screening

In the validation study by Hawkins et al. (60), the shapematching method ROCS was compared to 7 well-known docking tools, in terms of their abilities to recover known ligands for 21 different protein targets. The comparative study showed that the 3D shape method (ROCS) performed at least the same as, and often better than, the docking tools studied. Their work indicated that shape-based virtual screening method could be both efficient (in terms of the computational speed) and effective (in terms of hit enrichment) in virtual screening projects. 

B.S., and Hsu, D.F. (2005) Consensus scoring criteria for improving enrichment in virtual screening. Journal of Chemical Information and Modeling, 45, 1134-1146. 

Bender A, Glen RC (2005) A discussion of measures of enrichment in virtual screening comparing the information content of descriptors with increasing levels of sophistication. J Chem Inf Model 45(5) 1369-1375... 

Ebalunode, J. O., Zheng, W. (2009) Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments. J Chem Inf Model 49, 1313-1320. 

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