Journal of Computer-Aided Molecular Design

, Volume 23, Issue 4, pp 253–259

ChemGPS-NPWeb: chemical space navigation online

  • Josefin Rosén
  • Anders Lövgren
  • Thierry Kogej
  • Sorel Muresan
  • Johan Gottfries
  • Anders Backlund
Article

DOI: 10.1007/s10822-008-9255-y

Cite this article as:
Rosén, J., Lövgren, A., Kogej, T. et al. J Comput Aided Mol Des (2009) 23: 253. doi:10.1007/s10822-008-9255-y

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.

Keywords

ChemGPS-NP Natural products Chemical space Internet tool Drug discovery Biologically active compounds 

Copyright information

© Springer Science+Business Media B.V. 2008

Authors and Affiliations

  • Josefin Rosén
    • 1
  • Anders Lövgren
    • 2
  • Thierry Kogej
    • 3
  • Sorel Muresan
    • 3
  • Johan Gottfries
    • 4
  • Anders Backlund
    • 1
  1. 1.Division of Pharmacognosy, Department of Medicinal ChemistryUppsala UniversityUppsalaSweden
  2. 2.IT-/Computing DepartmentUppsalaSweden
  3. 3.DECS Global Compound SciencesAstraZeneca R&DMölndalSweden
  4. 4.Pharmnovo Inc., Sahlgrenska Science ParkGothenburgSweden

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