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Decision support systems in drug discovery.

Jian Shen1, Valery Polyakov, Ramesh Rachapudi

  • 1Aventis Pharmaceuticals Inc, 1041 Route 202-206, P.O. Box 6800, Bridgewater, NJ 08807-0800, USA. jian.shen@aventis.com.

Mini Reviews in Medicinal Chemistry
|December 8, 2004
PubMed
Summary

This review covers decision support systems for drug discovery, focusing on tools that manage chemical structures for medicinal chemists. It discusses the advantages and disadvantages of various systems to aid in complex data organization.

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Area of Science:

  • Medicinal Chemistry
  • Cheminformatics
  • Drug Discovery Informatics

Background:

  • Drug discovery involves complex data, necessitating effective decision support systems (DSS).
  • These systems are crucial for organizing information for medicinal chemists and other decision-makers.
  • Both commercial and in-house DSS solutions are increasingly utilized.

Purpose of the Study:

  • To review available decision support systems for drug discovery.
  • To identify systems capable of handling chemical structures and organizing information.
  • To discuss the pros and cons of selected DSS for medicinal chemists.

Main Methods:

  • Systematic review of commercial and publicized in-house decision support systems.
  • Focus on systems with chemical structure handling capabilities.

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  • Qualitative analysis of system features and reported advantages/disadvantages.

    • Main Results:

    • Identified various DSS packages and in-house systems relevant to drug discovery.
    • Confirmed that selected systems can manage chemical structures and organize data.
    • Detailed discussion of the strengths and weaknesses of each reviewed system.

    Conclusions:

    • Decision support systems are valuable tools in modern drug discovery.
    • Careful evaluation of system features, including chemical structure handling, is essential.
    • Understanding the pros and cons aids medicinal chemists in selecting appropriate DSS.