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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

  • Conference proceedings
  • © 2002

Overview

Editors:
  1. Gerhard Klebe

    1. Institute of Pharmaceutical Chemistry, Philipps University of Marburg, Marburg, Germany

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Table of contents (15 papers)

  1. Front Matter

    Pages i-xi
    Download chapter PDF

  2. Combination of molecular similarity measures using data fusion

    • Claire M.R. Ginn, Peter Willett, John Bradshaw
    Pages 1-16

  3. Optimization of the drug-likeness of chemical libraries

    • Jens Sadowski
    Pages 17-28

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

    • Thomas G. Davies, Jeremy R.H. Tame, Roderick E. Hubbard
    Pages 29-42

  5. Multiple molecular superpositioning as an effective tool for virtual database screening

    • Christian Lemmen, Marc Zimmermann, Thomas Lengauer
    Pages 43-62

  6. A recursive algorithm for efficient combinatorial library docking

    • Matthias Rarey, Thomas Lengauer
    Pages 63-81

  7. Modifications of the scoring function in FlexX for virtual screening applications

    • Martin Stahl
    Pages 83-98

  8. A knowledge-based scoring function for protein-ligand interactions: Probing the reference state

    • Ingo Muegge
    Pages 99-114

  9. Predicting binding modes, binding affinities and ‘hot spots’ for protein-ligand complexes using a knowledge-based scoring function

    • Holger Gohlke, Manfred Hendlich, Gerhard Klebe
    Pages 115-144

  10. Hydrophobicity maps and docking of molecular fragments with solvation

    • Nicolas Majeux, Marco Carsi, Catherine Tenette-Souaille, Amedeo Caflisch
    Pages 145-169

  11. Virtual screening with solvation and ligand-induced complementarity

    • Volker Schnecke, Leslie A. Kuhn
    Pages 171-190

  12. Similarity versus docking in 3D virtual screening

    • Jordi Mestres, Ronald M.A. Knegtel
    Pages 191-207

  13. Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach

    • Tami J. Marrone, Brock A. Luty, Peter W. Rose
    Pages 209-230

  14. In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes

    • Hans Briem, Uta F. Lessel
    Pages 231-244

  15. Computer-assisted synthesis and reaction planning in combinatorial chemistry

    • Johann Gasteiger, Matthias Pförtner, Markus Sitzmann, Robert Höllering, Oliver Sacher, Thomas Kostka et al.
    Pages 245-264

  16. Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries

    • Valerie J. Gillet, Orazio Nicolotti
    Pages 265-287

  17. Back Matter

    Pages 289-295
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Keywords

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 requestwhich is summarized in this publication.

Editors and Affiliations

  • Institute of Pharmaceutical Chemistry, Philipps University of Marburg, Marburg, Germany

    Gerhard Klebe

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

  • DOI: https://doi.org/10.1007/0-306-46883-2

  • Publisher: Springer Dordrecht

  • eBook Packages: Springer Book Archive

  • Copyright Information: Springer Science+Business Media Dordrecht 2002

  • Hardcover ISBN: 978-0-7923-6633-1Published: 30 November 2000

  • Softcover ISBN: 978-90-481-5584-2Published: 06 December 2010

  • eBook ISBN: 978-0-306-46883-4Published: 08 May 2007

  • Edition Number: 1

  • Number of Pages: XI, 295

  • Number of Illustrations: 35 b/w illustrations, 18 illustrations in colour

  • Topics: Pharmacy, Computer Applications in Chemistry

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