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Self-Organizing Maps for Identification of New Inhibitors of P-Glycoprotein

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Dominik Kaiser,^† Lothar Terfloth,^‡ Stephan Kopp,^§ Jan Schulz,^‖ Randolf de Laet,^‖ Peter Chiba,^§ Gerhard F. Ecker,*^† and Johann Gasteiger^‡

Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Althanstrasse 14, 1090 Wien, Austria, Computer-Chemie-Centrum, Institute of Organic Chemistry, University of Erlangen-Nuernberg, Germany, Institute of Medical Chemistry, Medical University of Vienna, Waehringer Strasse 10, 1090 Wien, Austria, and SPECS and BioSPECS B.V., Fleminglaan 16, 2289 CP Rijswijk, The Netherlands

J. Med. Chem., 2007, 50 (7), pp 1698–1702

DOI: 10.1021/jm060604z

Publication Date (Web): March 13, 2007

Section:

Pharmacology

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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This article has been cited by 1 ACS Journal articles (1 most recent appear below).

A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
Fabio Broccatelli, Emanuele Carosati, Annalisa Neri, Maria Frosini, Laura Goracci, Tudor I. Oprea, and Gabriele Cruciani
Journal of Medicinal Chemistry2011 54 (6), 1740-1751
- A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
  Fabio Broccatelli, Emanuele Carosati, Annalisa Neri, Maria Frosini, Laura Goracci, Tudor I. Oprea, and Gabriele Cruciani
  Journal of Medicinal Chemistry2011 54 (6), 1740-1751
  P-glycoprotein (Pgp or ABCB1) is an ABC transporter protein involved in intestinal absorption, drug metabolism, and brain penetration, and its inhibition can seriously alter a drug's bioavailability and safety. In addition, inhibitors of Pgp can be used ...
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