Introduction to Chemoinformatics in Drug Discovery - A Personal View

Research output: Chapter in Book/Report/Conference proceedingForeword/postscript

5 Scopus citations


This chapter contains sections titled: Introduction Historical Evolution Known versus Unknown Targets Graph Theory and Molecular Numerology Pharmacophore Active-Analog Approach Active-Site Modeling Validation of the Active-Analog Approach and Active-Site Modeling PLS/CoMFA Prediction of Affinity Protein Structure Prediction Structure-Based Drug Design Real World Pharmaceutical Issues Combinatorial Chemistry and High-throughput Screens Diversity and Similarity Prediction of ADME Failures to Accurately Predict Summary.

Original languageEnglish
Title of host publicationChemoinformatics in Drug Discovery
PublisherWiley Blackwell
Number of pages22
ISBN (Electronic)9783527603749
ISBN (Print)9783527307531
StatePublished - May 19 2005


  • Active-analog approach
  • Active-site modeling
  • Chemoinformatics in drug discovery
  • Graph theory and molecular numerology
  • High-throughput screens
  • Pharmacophore
  • Protein structure prediction
  • Structure-based drug design

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