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Progress in Chemistry 2004, Vol. 16 Issue (01): 35- Previous Articles   Next Articles

Special Issue: 计算化学

• Review •

Applications of Genetic Algorithms to Computer-Aided Drug Design

Hou Tingjun;Xu Xiaojie*   

  1. (College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China)
  • Received: Revised: Online: Published:
  • Contact: Xu Xiaojie
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As an important heuristic optimization algorithm, genetic algorithm (GA) has been widely applied in computer-aided drug design (CADD). In this paper, the basic concept and mechanism of GA were introduced. More-over, combining the research work in authors' group, the applications of GA in quantitative structure-activity relation-ship, conformational analysis, pharmacophore modeling, molecular docking and virtual combinatorial chemistry, were re-viewed.
Key words: genetic algorithm, heuristic optimization algorithm, computer-aided drug design

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