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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’, Schloß Rauischholzhausen, Germany, March 15–18, 1999

Editors: Klebe, Gerhard (Ed.)

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About this book

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.

Table of contents (15 chapters)

Table of contents (15 chapters)
  • Combination of molecular similarity measures using data fusion

    Pages 1-16

    Ginn, Claire M.R. (et al.)

  • Optimization of the drug-likeness of chemical libraries

    Pages 17-28

    Sadowski, Jens

  • Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions

    Pages 29-42

    Davies, Thomas G. (et al.)

  • Multiple molecular superpositioning as an effective tool for virtual database screening

    Pages 43-62

    Lemmen, Christian (et al.)

  • A recursive algorithm for efficient combinatorial library docking

    Pages 63-81

    Rarey, Matthias (et al.)

Buy this book

eBook $189.00
price for USA in USD (gross)
  • ISBN 978-0-306-46883-4
  • Digitally watermarked, DRM-free
  • Included format: PDF, EPUB
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $249.99
price for USA in USD
  • ISBN 978-0-7923-6633-1
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $249.99
price for USA in USD
  • ISBN 978-90-481-5584-2
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Virtual Screening: An Alternative or Complement to High Throughput Screening?
Book Subtitle
Proceedings of the Workshop ‘New Approaches in Drug Design and Discovery’, special topic ‘Virtual Screening’, Schloß Rauischholzhausen, Germany, March 15–18, 1999
Editors
  • Gerhard Klebe
Copyright
2002
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media Dordrecht
eBook ISBN
978-0-306-46883-4
DOI
10.1007/0-306-46883-2
Hardcover ISBN
978-0-7923-6633-1
Softcover ISBN
978-90-481-5584-2
Edition Number
1
Number of Pages
XI, 295
Number of Illustrations
35 b/w illustrations, 18 illustrations in colour
Topics