5. De Novo Design by Fragment Growing and Docking

  1. Gisbert Schneider
  1. Jacob D. Durrant and
  2. Rommie E. Amaro

Published Online: 11 OCT 2013

DOI: 10.1002/9783527677016.ch5

De novo Molecular Design

De novo Molecular Design

How to Cite

Durrant, J. D. and Amaro, R. E. (2013) De Novo Design by Fragment Growing and Docking, in De novo Molecular Design (ed G. Schneider), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527677016.ch5

Editor Information

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

Author Information

  1. University of California San Diego, Department of Chemistry and Biochemistry, 9500 Gilman Drive, Mail Code 0340, La Jolla, CA 92093-0340, USA

Publication History

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

ISBN Information

Print ISBN: 9783527334612

Online ISBN: 9783527677016



  • fragment-based drug design;
  • high-throughput screening;
  • computer-aided drug design;
  • computational techniques


This chapter describes the advantages and disadvantages of fragment-based drug design (FBDD), with emphasis on how to integrate computational-biology methods in order to improve efficiency. Two hypothetical case studies are presented describing drug-discovery projects based on high-throughput screening (HTS) and FBDD, respectively.