12. De Novo Design of Ligands against Multitarget Profiles

  1. Gisbert Schneider
  1. Jérémy Besnard1,2 and
  2. Andrew L. Hopkins1

Published Online: 11 OCT 2013

DOI: 10.1002/9783527677016.ch12

De novo Molecular Design

De novo Molecular Design

How to Cite

Besnard, J. and Hopkins, A. L. (2013) De Novo Design of Ligands against Multitarget Profiles, in De novo Molecular Design (ed G. Schneider), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527677016.ch12

Editor Information

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

Author Information

  1. 1

    University of Dundee, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, Dow Street, Dundee DD1 3DF, UK

  2. 2

    Ex Scientia Ltd, 14 City Quay, Dundee, DD1 3JA, UK

Publication History

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

ISBN Information

Print ISBN: 9783527334612

Online ISBN: 9783527677016



  • multitarget profiles;
  • ligand design;
  • evolutionary drug design and de novo design;
  • structure–activity relationship;
  • selective optimization;
  • antitarget activity


The efficacy and safety of a drug is defined not only by its action on a single primary drug target but also by its interactions with multiple secondary drug targets in the proteome. New methods for rationally designing multitarget drugs would have immense value in drug discovery. In this chapter, we describe the development and experimental validation of a computational polypharmacological profile design method based on an adaptive design procedure designed to mimic the emergent dynamics of the creative design process of medicinal chemistry.