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Visualization of multi-property landscapes for compound selection and optimization

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Abstract

Compound optimization generally requires considering multiple properties in concert and reaching a balance between them. Computationally, this process can be supported by multi-objective optimization methods that produce numerical solutions to an optimization task. Since a variety of comparable multi-property solutions are usually obtained further prioritization is required. However, the underlying multi-dimensional property spaces are typically complex and difficult to rationalize. Herein, an approach is introduced to visualize multi-property landscapes by adapting the concepts of star and parallel coordinates from computer graphics. The visualization method is designed to complement multi-objective compound optimization. We show that visualization makes it possible to further distinguish between numerically equivalent optimization solutions and helps to select drug-like compounds from multi-dimensional property spaces. The methodology is intuitive, applicable to a wide range of chemical optimization problems, and made freely available to the scientific community.

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    Authors and Affiliations

    1. Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstr. 2, 53113, Bonn, Germany

      Antonio de la Vega de León, Shilva Kayastha, Dilyana Dimova & Jürgen Bajorath

    2. Institute of Computer Science II, Computer Graphics, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Ebert-Allee 144, 53113, Bonn, Germany

      Thomas Schultz

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    1. Antonio de la Vega de León
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    2. Shilva Kayastha
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    3. Dilyana Dimova
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    4. Thomas Schultz
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    5. Jürgen Bajorath
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    Corresponding author

    Correspondence to Jürgen Bajorath.

    Additional information

    Antonio de la Vega de León and Shilva Kayastha have contributed equally to this work.

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    de la Vega de León, A., Kayastha, S., Dimova, D. et al. Visualization of multi-property landscapes for compound selection and optimization. J Comput Aided Mol Des 29, 695–705 (2015). https://doi.org/10.1007/s10822-015-9862-3

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    • DOI: https://doi.org/10.1007/s10822-015-9862-3

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