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A Linear Combination of Pharmacophore Hypotheses as a New Tool in Search of New Active Compounds – An Application for 5-HT1A Receptor Ligands

Author

Listed:
  • Dawid Warszycki
  • Stefan Mordalski
  • Kurt Kristiansen
  • Rafał Kafel
  • Ingebrigt Sylte
  • Zdzisław Chilmonczyk
  • Andrzej J Bojarski

Abstract

This study explores a new approach to pharmacophore screening involving the use of an optimized linear combination of models instead of a single hypothesis. The implementation and evaluation of the developed methodology are performed for a complete known chemical space of 5-HT1AR ligands (3616 active compounds with Ki

Suggested Citation

  • Dawid Warszycki & Stefan Mordalski & Kurt Kristiansen & Rafał Kafel & Ingebrigt Sylte & Zdzisław Chilmonczyk & Andrzej J Bojarski, 2013. "A Linear Combination of Pharmacophore Hypotheses as a New Tool in Search of New Active Compounds – An Application for 5-HT1A Receptor Ligands," PLOS ONE, Public Library of Science, vol. 8(12), pages 1-1, December.
    • Handle: RePEc:plo:pone00:0084510
    DOI: 10.1371/journal.pone.0084510
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    Cited by:

    1. Marek Śmieja & Dawid Warszycki & Jacek Tabor & Andrzej J Bojarski, 2014. "Asymmetric Clustering Index in a Case Study of 5-HT1A Receptor Ligands," PLOS ONE, Public Library of Science, vol. 9(7), pages 1-7, July.
    2. Marek Śmieja & Magdalena Wiercioch, 2017. "Constrained clustering with a complex cluster structure," Advances in Data Analysis and Classification, Springer;German Classification Society - Gesellschaft für Klassifikation (GfKl);Japanese Classification Society (JCS);Classification and Data Analysis Group of the Italian Statistical Society (CLADAG);International Federation of Classification Societies (IFCS), vol. 11(3), pages 493-518, September.
    3. Rafał Kurczab & Vittorio Canale & Paweł Zajdel & Andrzej J Bojarski, 2016. "An Algorithm to Identify Target-Selective Ligands – A Case Study of 5-HT7/5-HT1A Receptor Selectivity," PLOS ONE, Public Library of Science, vol. 11(6), pages 1-18, June.

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