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
  • 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.