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Continuous Molecular Fields Approach Applied to Structure-Activity Modeling

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Application of Computational Techniques in Pharmacy and Medicine

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 17))

Abstract

The Method of Continuous Molecular Fields is a universal approach to predict various properties of chemical compounds, in which molecules are represented by means of continuous fields (such as electrostatic, steric, electron density functions, etc.). The essence of the proposed approach consists in performing statistical analysis of functional molecular data by means of joint application of kernel machine learning methods and special kernels which compare molecules by computing overlap integrals of their molecular fields. This approach is an alternative to traditional methods of building 3D “structure-activity” and “structure-property” models based on the use of fixed sets of molecular descriptors. The methodology of the approach is described in this chapter, followed by its application to building regression 3D-QSAR models and conducting virtual screening based on one-class classification models. The main directions of the further development of this approach are outlined at the end of the chapter.

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Acknowledgments

The authors thank Prof. Yu.A.Ustynyuk for stimulating discussion and advice. The authors also thank Prof. A.Varnek and Dr. G.Marcou for valuable comments regarding the developed approach. This work was supported by Russian Foundation for Basic Research (Grant 13-07-00511).

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Authors and Affiliations

  1. Faculty of Physics, M. V. Lomonosov Moscow State University, 119991, Moscow, Russia

    Igor I. Baskin & Nelly I. Zhokhova

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  1. Igor I. Baskin
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  2. Nelly I. Zhokhova
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Correspondence to Igor I. Baskin .

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Editors and Affiliations

  1. Department of Molecular Biophysics, Laboratory of Computational Structural Biology, Kiev, Ukraine

    Leonid Gorb

  2. Department of Molecular Structure and Chemoinformatics, A.V. Bogatsky Physical-Chemical Institute, National Academy of Sciences of Ukraine, Odessa, Ukraine

    Victor Kuz'min

  3. Department of Chemical Biology and Medicinal Chemistry, University of North Carolina, Laboratory for Molecular Modeling, Chapel Hill, North Carolina, USA

    Eugene Muratov

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Baskin, I., Zhokhova, N. (2014). Continuous Molecular Fields Approach Applied to Structure-Activity Modeling. In: Gorb, L., Kuz'min, V., Muratov, E. (eds) Application of Computational Techniques in Pharmacy and Medicine. Challenges and Advances in Computational Chemistry and Physics, vol 17. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9257-8_13

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