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ChemGPS-NPWeb: chemical space navigation online

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Abstract

Internet has become a central source for information, tools, and services facilitating the work for medicinal chemists and drug discoverers worldwide. In this paper we introduce a web-based public tool, ChemGPS-NPWeb (http://chemgps.bmc.uu.se), for comprehensive chemical space navigation and exploration in terms of global mapping onto a consistent, eight dimensional map over structure derived physico-chemical characteristics. ChemGPS-NPWeb can assist in compound selection and prioritization; property description and interpretation; cluster analysis and neighbourhood mapping; as well as comparison and characterization of large compound datasets. By using ChemGPS-NPWeb, researchers can analyze and compare chemical libraries in a consistent manner. In this study it is demonstrated how ChemGPS-NPWeb can assist in interpreting results from two large datasets tested for activity in biological assays for pyruvate kinase and Bcl-2 family related protein interactions, respectively. Furthermore, a more than 30-year-old suggestion of “chemical similarity” between the natural pigments betalains and muscaflavins is tested.

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Acknowledgments

Instrumental at initial stages in implementing the ChemGPS-NPWeb were Gustavo Gonzales-Wall and Nils-Einar Eriksson at the IT-/Computing Department at BMC. The authors are grateful for software support from UMETRICS and TALETE.

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Authors and Affiliations

  1. Division of Pharmacognosy, Department of Medicinal Chemistry, Uppsala University, BMC Box 574, 751 23, Uppsala, Sweden

    Josefin Rosén & Anders Backlund

  2. IT-/Computing Department, BMC Box 570, 751 23, Uppsala, Sweden

    Anders Lövgren

  3. DECS Global Compound Sciences, AstraZeneca R&D, 431 83, Mölndal, Sweden

    Thierry Kogej & Sorel Muresan

  4. Pharmnovo Inc., Sahlgrenska Science Park, 413 46, Gothenburg, Sweden

    Johan Gottfries

Authors
  1. Josefin Rosén
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  2. Anders Lövgren
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  3. Thierry Kogej
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  4. Sorel Muresan
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  5. Johan Gottfries
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  6. Anders Backlund
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Correspondence to Josefin Rosén.

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Rosén, J., Lövgren, A., Kogej, T. et al. ChemGPS-NPWeb: chemical space navigation online. J Comput Aided Mol Des 23, 253–259 (2009). https://doi.org/10.1007/s10822-008-9255-y

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  • DOI: https://doi.org/10.1007/s10822-008-9255-y

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