Fragment??Based Lead Discovery: Screening and Optimizing Fragments for Thermolysin Inhibition

L Englert, K Silber, H Steuber, S Brass, B Over…

Index: Englert, Lisa; Silber, Katrin; Steuber, Holger; Brass, Sascha; Over, Bjoern; Gerber, Hans-Dieter; Heine, Andreas; Diederich, Wibke E.; Klebe, Gerhard ChemMedChem, 2010 , vol. 5, # 6 p. 930 - 940

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Citation Number: 22

Abstract

Abstract Fragment-based drug discovery has gained a foothold in today's lead identification processes. We present the application of in silico fragment-based screening for the discovery of novel lead compounds for the metalloendoproteinase thermolysin. We have chosen thermolysin to validate our screening approach as it is a well-studied enzyme and serves as a model system for other proteases. A protein-targeted virtual library was ...