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Application of Computational Techniques in Pharmacy and Medicine pp 539–546Cite as

Cheminformatics: At the Crossroad of Eras

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

Abstract

In this chapter, we discuss how the profusion of experimental chemogenomics data available in public repositories is transforming the field of cheminformatics. In particular, we describe (i) both theoretical and technical challenges related to the management, analysis, and visualization of large and diverse chemical datasets, (ii) the unique opportunities offered by Big Chemical Data for designing molecules with the desired properties and expanding the use of cheminformatics in novel areas of research, and (iii) some innovative approaches that are likely to shape the future of cheminformatics.

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Acknowledgments

The author sincerely thanks Profs. Alexandre Varnek (University of Strasbourg, France) and Alexander Tropsha (University of North Carolina at Chapel Hill, USA) for fruitful discussions, training, support and trust. This chapter has been proofread by Dr. Laura Widman (University of North Carolina at Chapel Hill, USA). Financial support from NSF ABI 1147145, EPA RD832720, SRC/Sematech, and UNC Junior Faculty Award is also gratefully acknowledged.

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Authors and Affiliations

  1. Laboratory for Molecular Modeling, University of North Carolina, 27599, Chapel Hill, NC, USA

    Denis Fourches

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  1. Denis Fourches
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Correspondence to Denis Fourches .

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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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Fourches, D. (2014). Cheminformatics: At the Crossroad of Eras. 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_16

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