Fragment Shuffling: An Automated Workflow for Three-Dimensional Fragment-Based Ligand Design

Fragment-based approaches display a promising alternative in lead discovery. Herein, we present the automated fragment shuffling workflow for the identification of novel lead compounds combining central elements from fragment-based lead identification and structure-based de novo design. Our method i...

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Veröffentlicht in:	Journal of Chemical Information and Modeling 2009-05, Vol.49 (5), p.1211-1222
Hauptverfasser:	Nisius, Britta, Rester, Ulrich
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Binding sites Chemical compounds Computational Chemistry Crystallography, X-Ray Drug Design Kinases Ligands Models, Molecular Validity
Online-Zugang:	Volltext
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