Computer Aided Drug Design in Industrial Research

1. Front Matter

   Pages I-XIII

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2. Some Aspects of Computational Chemistry

   • G.-A. Hoyer

   Pages 1-9

3. Computer-Aided Drug Design in Industrial Research — A Management Perspective

   • J. G. Topliss

   Pages 11-38

4. Reflections on Collaborations of a Computational Chemist with Medicinal Chemists and Other Scientists

   • Y. Connolly Martin

   Pages 39-60

5. Structure-Based Ligand Design

   • K. Gubernator, C. Broger, D. Bur, D. M. Doran, P. R. Gerber, K. Müller et al.

   Pages 61-77

6. Chances and Risks of Modeling in Industry

   • H. Köppen

   Pages 79-97

7. The Advantages of Using Rational Drug Design in Modern Drug Discovery: How to Integrate Computer-Aided Drug Design and Modern Biotechnology

   • U. Norinder

   Pages 99-109

8. Screening Three-Dimensional Databases for Lead Finding

   • H. P. Weber

   Pages 111-128

9. Optimization of Peptide Leads and Molecular Modeling

   • J. L. Fauchère

   Pages 129-161

10. Quantitative Structure-Activity Relationships and Crystallography in Industrial Drug Design

    • H. Kubinyi

    Pages 163-186

11. The Role of Structure-Based Ligand Design in Industrial Pharmaceutical Research

    • J. P. Tollenaere

    Pages 187-206

12. Drug Design Methods in Real-Life Situations: Recent Examples and Future Opportunities

    • R. M. Hyde

    Pages 207-224

13. Theoretical Chemistry as Part of the Interdisciplinary Approach to Rational Drug Design

    • E. Eckle, N. Heinrich

    Pages 225-243

14. Computer-Aided Drug Design in Industry: A Summary of Perspectives

    • R. Franke, E. C. Herrmann

    Pages 245-250

15. Back Matter

    Pages 251-254

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The Ernst Schering Research Foundation sponsored its 15th workshop in Berlin on October 19-21, 1994. Leading scientists from Europe and North America were invited to discuss computer-aided drug design in industrial research. Computer-aided drug design is a very exciting field and an intellec­ tual challenge, like playing chess. But these reasons are no longer suf­ ficient to justify using this method in industry, if they ever were. Fig. 1. The participants of the workshop VI Preface Therefore, when we, together with Prof. Hoyer, started to think about this workshop, our intentions quickly became clear. We were not so much interested in the very latest developments of methods or in computer-aided drug design itself - enough conferences have dealt with these topics. However, we were very interested in the usefulness and limitations of computer-aided drug design in the indu­ strial research process. A lot has changed in the pharmaceutical industry recently. These changes are gaining momentum, so it is the right time to think about the role of computer-aided drug design in this changing environment.

• Chemometrie
• Computerunterstützte Wirkstoffindung
• Datenbanksuche
• Structure Based Design
• Strukturbasiertes Design
• biotechnology
• chemistry
• chemometrics
• computer-aided drug design
• database searching
• drug
• drug design
• drug discovery
• molecular modelling
• research

• Institute of Physical Chemistry, Schering AG, Berlin, Germany

  E. C. Herrmann

• Consulting in Drug Design GbR, Basdorf, Germany

  R. Franke

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