Chapter II-6. Screening of Drug Databases

  1. Prof. Dr. Thomas Lengauer Ph.D.
  1. Dr. Martin Stahl1,
  2. Dr. Matthias Rarey2 and
  3. Prof. Gerhard Klebe3

Published Online: 1 APR 2004

DOI: 10.1002/3527601481.ch14

Bioinformatics - From Genomes to Drugs

Bioinformatics - From Genomes to Drugs

How to Cite

Stahl, M., Rarey, M. and Klebe, G. (2001) Screening of Drug Databases, in Bioinformatics - From Genomes to Drugs (ed T. Lengauer), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601481.ch14

Editor Information

  1. Fraunhofer Institute for Algorithms and Scientific Computing (SCAI), Schloss Birlinghoven, D-53754 Sankt Augustin, Germany

Author Information

  1. 1

    Pharmaceuticals Division, F. Hoffmann-La Roche AG, 4070 Basel, Switzerland

  2. 2

    Fraunhofer Institute for Algorithms and Scientific Computing, Schloss Birlinghoven, 53754 Sankt Augustin, Germany

  3. 3

    Philipps-Universität Marburg, Institut für Pharmazeutische Chemie, Marbacher Weg 6, 35032 Marburg, Germany

Publication History

  1. Published Online: 1 APR 2004
  2. Published Print: 1 NOV 2001

Book Series:

  1. Methods and Principles in Medicinal Chemistry

Book Series Editors:

  1. Prof. Dr. Raimund Mannhold5,
  2. Prof. Dr. Hugo Kubinyi6 and
  3. Prof. Dr. Gerd Folkers7

Series Editor Information

  1. 5

    Biomedical Research Center, Molecular Drug Research Group, Heinrich-Heine-Universität, Universitätsstraße 1, D-40225 Düsseldorf, Germany

  2. 6

    BASF AG, Ludwigshaften, c/o Donnersbergstrasse g, D-67256 Weisenheim am Sand, Germany

  3. 7

    Department of Applied Biosciences, ETH Zürich, Winterthurer Str. 190, CH-8057 Zürich, Switzerland

ISBN Information

Print ISBN: 9783527299881

Online ISBN: 9783527601486



  • screening;
  • drug databases;
  • virtual screening;
  • docking


This chapter contains sections titled:

  • Introduction

  • Methods for virtual screening

    • Ligand similarity-based virtual screening

    • Structure-based virtual screening

  • Practical virtual screening

  • First test scenario: application of fast similarity searching algorithms

    • Library generation

    • Computational details

    • Discussion of screening results

  • Second test scenario: docking as a tool for virtual screening tool

    • Library generation

    • Docking procedure

    • Discussion of docking results

  • Conclusions and outlook