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Application of methods of design of experiments in simulation of quantitative structure-activity relationships (review)

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Pharmaceutical Chemistry Journal Aims and scope

Conclusion

Application of the methods for design of experiments makes it possible to enhance considerably the efficiency of scientific studies and to provide adequacy of mathematical models and their extension to new problems. Further development of the QSAR methodology calls for wide adoption of these methods to the directional construction of compounds with target properties. This development can follow the directions:

  1. 1.

    Target selection of statistical data from the specified set.

  2. 2.

    Justified design of synthesis and biological studies enhancing information content of statistical data.

  3. 3.

    The use of mathematical methods for design of experiments to estimate construction of models with optimum predictivity.

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Authors and Affiliations

  1. Institute of Physiologically Active Compounds of the Russian Academy of Sciences, Chernogolovka, Moscow region, Russia

    V. V. Chistyakov, O. A. Raevskii & L. M. Dolmatova

Authors
  1. V. V. Chistyakov
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  2. O. A. Raevskii
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  3. L. M. Dolmatova
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Additional information

The authors express their gratitude to the International Scientific Foundation (1SF) for partial financial support within the framework of grant N CH2-3380-0924.

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Chistyakov, V.V., Raevskii, O.A. & Dolmatova, L.M. Application of methods of design of experiments in simulation of quantitative structure-activity relationships (review). Pharm Chem J 29, 745–749 (1995). https://doi.org/10.1007/BF02331851

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  • DOI: https://doi.org/10.1007/BF02331851

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