2. Academic Validation
  3. Self-organizing maps for identification of new inhibitors of P-glycoprotein

Self-organizing maps for identification of new inhibitors of P-glycoprotein

  • J Med Chem. 2007 Apr 5;50(7):1698-702. doi: 10.1021/jm060604z.
Dominik Kaiser 1,  Lothar Terfloth,  Stephan Kopp,  Jan Schulz,  Randolf de Laet,  Peter Chiba,  Gerhard F Ecker,  Johann Gasteiger
Affiliations

Affiliation

  • 1 Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Althanstrasse 14, 1090 Wien, Austria.
PMID: 17352460 DOI: 10.1021/jm060604z
Abstract

Self-organizing maps were trained to separate high- and low-active propafenone-type inhibitors of P-glycoprotein. The trained maps were subsequently used to identify highly active compounds in a virtual screen of the SPECS compound library.

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