Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands

David Schaller, Stefanie Hagenow, Holger Stark and Gerhard Wolber

PLOS ONE, 2019, vol. 14, issue 6, 1-13

Abstract: In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range. The newly developed method is based on exploiting an essential charge interaction characteristic for aminergic G-protein coupled receptors for ranking 3D receptor models appropriate for the discovery of novel compounds through virtual screening.

Date: 2019
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0218820

DOI: 10.1371/journal.pone.0218820

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