Chapter 11. Computer-Aided Drug Design and the Three Rs

  1. Dr. Christoph A Reinhardt
  1. Angelo Vedani

Published Online: 8 OCT 2008

DOI: 10.1002/9783527616053.ch11

Alternatives to Animal Testing: New Ways in the Biomedical Sciences, Trends and Progress, Second Edition

Alternatives to Animal Testing: New Ways in the Biomedical Sciences, Trends and Progress, Second Edition

How to Cite

Vedani, A. (2008) Computer-Aided Drug Design and the Three Rs, in Alternatives to Animal Testing: New Ways in the Biomedical Sciences, Trends and Progress, Second Edition (ed C. A. Reinhardt), Wiley-VCH Verlag GmbH, Weinheim, Germany. doi: 10.1002/9783527616053.ch11

Editor Information

  1. SIAT Swiss Institute for Alternatives to Animal Testing, Technopark, Pfingstweidstr. 30, CH-8005 Zürich

Publication History

  1. Published Online: 8 OCT 2008
  2. Published Print: 24 FEB 1994

ISBN Information

Print ISBN: 9783527300433

Online ISBN: 9783527616053

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Keywords:

  • receptor-fitting;
  • directionality of molecular;
  • imidazole mimicking;
  • side-chain atoms;
  • endeavour-nonetheless

Summary

Computer-aided drug design (CADD) permits the screening of large series of molecules for potential pharmacological activity without having to synthesize the chemical beforehand and apply it to in vitro or in vivo systems. Instead, the pharmacological activity of a molecule can be assessed by generating its molecular structure in a computer and simulating its interaction with the target receptor. Specifically, a newly developed computer program using the technique of pseudereceptor modeling is described together with the results of its validation using the enzyme carbonic anhydrase. Computer-based screening techniques have a potential for significantly reducing animal testing compared with the classical approaches to drug discovery, as weakly binding drugs or inactive drugs can be recognized at an early stage and thus removed from the evaluation process before in vivo testing is involved.