NR ASQA
AU Lorenzen,S.; Dunkel,M.; Preissner,R.
TI In silico screening of drug databases for TSE inhibitors
QU Biosystems 2005 May; 80(2): 117-22
PT journal article
AB Today, thousands of different chemical compounds are used as drugs for a wealth of different indications. Here, we demonstrate the use of a novel conformational drug database for the search of compounds with a positive influence on Transmissible Spongiform Encephalopathies (TSEs) by using two- and three-dimensional structural similarity to compounds with known effect. Both methods are combined to deduce a list of 16 candidate drugs. The proposal of a small number of putative inhibitors out of about 2300 approved essential drugs allows testing by expensive or time-consuming methods with the advantage that all agents are well known and suitable for use in humans.
MH *Algorithms; Animals; Database Management Systems; *Databases, Factual; *Drug Design; Drug Evaluation, Preclinical; Humans; Information Storage and Retrieval/methods; *Models, Chemical; Models, Molecular; Pharmaceutical Preparations/*chemistry/*classification; Prion Diseases/*drug therapy; Prions/*antagonists & inhibitors
AD Charite Institute, Institute of Biochemistry, Berlin, Germany. stephan.lorenzen@charite.de
SP englisch
PO Irland