@article {645,
	title = {Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx.},
	journal = {J Mol Graph Model},
	volume = {74},
	year = {2017},
	month = {2017 Jun},
	pages = {54-60},
	abstract = {<p>A virtual screening protocol involving docking and molecular dynamics has been tested against the results of fluorescence polarization assays testing the potency of a series of compounds of the nutlin class for inhibition of the interaction between p53 and Mdmx, an interaction identified as a driver of certain cancers. The protocol uses a standard docking method (AutoDock) with a cutoff based on the AutoDock score (ADscore), followed by molecular dynamics simulation with a cutoff based on root-mean-square-deviation (RMSD) from the docked pose. An analysis of the experimental and computational results shows modest performance of ADscore alone, but dramatically improved performance when RMSD is also used.</p>
},
	issn = {1873-4243},
	doi = {10.1016/j.jmgm.2017.02.014},
	author = {Bharatham, Nagakumar and Finch, Kristin E and Min, Jaeki and Mayasundari, Anand and Dyer, Michael A and Guy, R Kiplin and Bashford, Donald}
}
