1. De Novo Design: From Models to Molecules

  1. Gisbert Schneider
  1. Gisbert Schneider2 and
  2. Karl-Heinz Baringhaus1

Published Online: 11 OCT 2013

DOI: 10.1002/9783527677016.ch1

De novo Molecular Design

De novo Molecular Design

How to Cite

Schneider, G. and Baringhaus, K.-H. (2013) De Novo Design: From Models to Molecules, in De novo Molecular Design (ed G. Schneider), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527677016.ch1

Editor Information

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

Author Information

  1. 1

    Sanofi-Aventis Deutschland, Chemical Science/Drug Design, Gebäude H 831, 65926 Frankfurt, Germany

  2. 2

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

Publication History

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

ISBN Information

Print ISBN: 9783527334612

Online ISBN: 9783527677016



  • de novo molecular design;
  • drug design;
  • drug discovery;
  • machine-learning;
  • molecular modeling;
  • medicinal chemistry;
  • molecular design cycle;
  • structure-activity relationships


Innovative bioactive agents fuel sustained drug discovery and the development of new medicines. Future success in chemical biology and pharmaceutical research alike will fundamentally rely on the combination of advanced synthetic and analytical technologies that are embedded in a theoretical framework that provides a rationale for the interplay between chemical structure and biological effect. A driving role in this setting falls on leading edge concepts in computer-assisted molecular design, by providing access to a virtually infinite source of novel druglike compounds and guiding experimental screening campaigns. In this chapter, we present concepts and ideas for the representation of molecular structure, suggest predictive models of structure–activity relationships, and discuss approaches that have proved their usefulness and will contribute to future drug discovery by generating innovative bioactive agents. We also highlight some of the current prohibitive aspects of fully automated de novo design that will require attention for future methodological breakthroughs. This chapter provides an introduction to important pillars of de novo drug design, whereas the subsequent contributions presented in this book offer in-depth treatments of current trends, methods, and approaches together with numerous practical examples. We are confident that the reading will inspire.