id	author	title	date	pages	extension	mime	words	sentences	flesch	summary	cache	txt
cord-024100-lk67yfrp	Plewczynski, Dariusz	In Silico Prediction of SARS Protease Inhibitors by Virtual High Throughput Screening	2007-04-24		.txt	text/plain	2398	135	47	Selected molecules having close structural relationship to a 2‐methyl‐2,4‐pentanediol may provide candidate lead compounds toward the development of novel allosteric severe acute respiratory syndrome protease inhibitors. In this study, we exploited structural homologs of SARS-CoV protease co-crystallized with small molecules to explore opportunities for drug design of potential inhibitors for this therapeutic target enzyme. We have explored the use of structural information contained in PDB database for an in silico virtual drug discovery campaign using, as a case study, the main protease of SARS-CoV. Using this method, plausible inhibitors were generated as based only on the set of ligands from crystallized complexes of a protein Figure 1 : Two dimensional chemical structures presented in Table II: Plewczynski et al. The docking was performed on small molecules and short peptides extracted from protein-ligand complexes of the viral cysteine proteases of trypsin-fold. Structure-based drug design and structural biology study of novel nonpeptide inhibitors of severe acute respiratory syndrome coronavirus main protease	./cache/cord-024100-lk67yfrp.txt	./txt/cord-024100-lk67yfrp.txt