In silico screening of drug databases for TSE inhibitors.
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.
Lorenzen
Stephan
S
Charite Institute, Institute of Biochemistry, Berlin, Germany. stephan.lorenzen@charite.de
Dunkel
Mathias
M
Preissner
Robert
R
D000465:Algorithms; D000818:Animals; D003628:Database Management Systems; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D006801:Humans; D016247:Information Storage and Retrieval / Q000379:methods; D008956:Models, Chemical; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000145:classification*; D017096:Prion Diseases / Q000188:drug therapy*; D011328:Prions / Q000037:antagonists & inhibitors*
D004364:Pharmaceutical Preparations; D011328:Prions