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Virtual Screening: An Alternative or Complement to High Throughput Screening?

Proceedings of the Workshop ‘New Approaches in Drug Design and Discovery’, special topic ‘Virtual Screening’, Schloβ Rauischholzhausen, Germany, March 15–18, 1999

  • Gerhard Klebe

Table of contents

  1. Front Matter
    Pages i-xi
  2. Claire M.R. Ginn, Peter Willett, John Bradshaw
    Pages 1-16
  3. Christian Lemmen, Marc Zimmermann, Thomas Lengauer
    Pages 43-62
  4. Matthias Rarey, Thomas Lengauer
    Pages 63-81
  5. Nicolas Majeux, Marco Carsi, Catherine Tenette-Souaille, Amedeo Caflisch
    Pages 145-169
  6. Volker Schnecke, Leslie A. Kuhn
    Pages 171-190
  7. Jordi Mestres, Ronald M.A. Knegtel
    Pages 191-207
  8. Johann Gasteiger, Matthias Pförtner, Markus Sitzmann, Robert Höllering, Oliver Sacher, Thomas Kostka et al.
    Pages 245-264
  9. Back Matter
    Pages 289-295

About this book

Introduction

In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene variants that contribute to various multifactorial diseases and genes that exist in certain infectious agents but not humans. As a consequence, this will allow us to define the most appropriate levels for drug intervention. It can be expected that the number of potential drug targets will increase, possibly by a factor of 10 or more. Nevertheless, sequencing the human genome or, for that matter, the genome of other species will only be the starting point for the understanding of their biological function. Structural genomics is a likely follow-up, combined with new techniques to validate the therapeutic relevance of such newly discovered targets. Accordingly, it can be expected that in the near future we will witness a substantial increase in novel putative targets for drugs. To address these new targets effectively, we require new approaches and innovative tools. At present, two alternative, yet complementary, techniques are employed: experimental high-throughput screening (HTS) of large compound libraries, increasingly provided by combinatorial chemistry, and computational methods for virtual screening and de novo design.
As kind of status report on the maturity of virtual screening as a technique in drug design, the first workshop on new approaches in drug design and discovery was held in March 1999, at Schloß Rauischholzhausen, near Marburg in Germany. More than 80 scientists gathered and discussed their experience with the different techniques. The speakers were invited to summarize their contributions together with their impressions on the present applicability of their approach. Several of the speakers followed this request which is summarized in this publication.

Keywords

chemistry drug drugs future research

Editors and affiliations

  • Gerhard Klebe
    • 1
  1. 1.Institute of Pharmaceutical ChemistryPhilipps University of MarburgMarburgGermany

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