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Journal of Computer-Aided Molecular Design

, Volume 26, Issue 1, pp 77–79 | Cite as

Gazing into the crystal ball; the future of computer-aided drug design

  • Eric Martin
  • Peter Ertl
  • Peter Hunt
  • Jose Duca
  • Richard Lewis
Perspective

There is nothing new under the sun

Twenty-five years is almost a full career for a scientist, but before looking to the future, we should ask what is really new in the last 25 years, i.e. since 1986? Surprisingly little! Here is a partial but still fairly good list of techniques routinely used by modellers: high throughput docking, high precision docking, free-energy calculations, quantum mechanics, molecular mechanics, distance geometry, molecular dynamics, statistical thermodynamics, conformational searching, scaffold morphing, solvation, QSPR, QSAR, bioavailability predictions, pharmacophores, protein modeling, de novo design, library design, chemical databases and searching, data analysis and visualization, virtual screening, chemometrics, interaction analysis using small molecule and protein x-rays, and FBDD. The majority of these techniques were introduced in the early to mid 1980s, and we think everything on the list except FBDD was introduced by the early 1990s (many techniques...

Keywords

PBPK Model Game Changer Full Career Beowulf Cluster Increase Computing Power 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  • Eric Martin
    • 1
  • Peter Ertl
    • 2
  • Peter Hunt
    • 3
  • Jose Duca
    • 4
  • Richard Lewis
    • 2
  1. 1.Novartis Institutes of Biomedical ResearchEmeryvilleUSA
  2. 2.Novartis Institutes of Biomedical ResearchBaselSwitzerland
  3. 3.Novartis Institutes of Biomedical ResearchHorshamUK
  4. 4.Novartis Institutes of Biomedical ResearchCambridgeUSA

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