id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-327134-egp4t82x	Mukherjee, Prasenjit	Structure-based virtual screening against SARS-3CLpro to identify novel non-peptidic hits	2008-04-01		.txt	text/plain	6100	286	54	A series of phthalhydrazide based peptidic analogues 45 (Supplementary information, Fig. S1 ) with inhibitory activity against the SARS-3CL pro had been reported and was utilized in a validation study using Gold 2.2 to select the binding site definition and scoring function utilized for binding pose calculation. The group of top-ranking structurally diverse molecules obtained through the clustering analysis were visually inspected based on their (1) ability to occupy the key substrate specificity sites S1 0 , S1, S2, and S4, (2) geometric quality of the ligand binding pose, (3) hydrophilic/ lipophilic mismatches, and (4) complementarity of the key interacting features. The final docking parameters (binding site definition, scoring function for pose generation) selected through this study were identical to those used in the first phase of screening except for the addition of a constraint set.	./cache/cord-327134-egp4t82x.txt	./txt/cord-327134-egp4t82x.txt