15. Fragment-Based Design of Focused Compound Libraries

  1. Gisbert Schneider
  1. Uta Lessel

Published Online: 11 OCT 2013

DOI: 10.1002/9783527677016.ch15

De novo Molecular Design

De novo Molecular Design

How to Cite

Lessel, U. (2013) Fragment-Based Design of Focused Compound Libraries, in De novo Molecular Design (ed G. Schneider), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527677016.ch15

Editor Information

  1. ETH Zürich, Institute of Pharmaceutical Sciences, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland

Author Information

  1. Boehringer Ingelheim Pharma GmbH & Co. KG, Lead Identification and Optimization Support, Computational Chemistry, Birkendorfer Straße 65, D-88397 Biberach an der Riss, Germany

Publication History

  1. Published Online: 11 OCT 2013
  2. Published Print: 13 NOV 2013

ISBN Information

Print ISBN: 9783527334612

Online ISBN: 9783527677016



  • lead identification;
  • fragment space;
  • FTrees fragment space;
  • scaffold selection;
  • focused libraries


At the beginning of this chapter, the principle aspects of de novo design in fragment space searches are discussed. Afterward the concrete set up at Boehringer Ingelheim is described in detail. At the end, an application example is provided.