Format

Send to:

Choose Destination
See comment in PubMed Commons below
Future Med Chem. 2011 Jul;3(9):1117-28. doi: 10.4155/fmc.11.58.

Use of shape similarities for the classification of P-glycoprotein substrates and nonsubstrates.

Author information

  • 1University of Vienna, Department for Medicinal Chemistry, Pharmacoinformatics Research Group, Althanstrasse 14, 1090 Wien, Austria.

Abstract

BACKGROUND:

The multidrug transporter P-glycoprotein (P-gp) ATP-binding cassette B1 (ABCB1) is one of the key proteins influencing bioavailability and uptake of drugs in the brain. In addition, it is one of the main factors contributing to multidrug resistance in tumor therapy. Due to its promiscuous substrate recognition, prediction of substrate properties for the multidrug transporter P-gp represents a challenging task.

RESULTS:

Here, we present data on three classification methods of ABCB1 substrates and nonsubstrates based on 2D and 3D shape similarity calculations with special emphasis on the use of the similarity-based relationship approach. The results indicate that a reference set structurally similar to the data set performs superiorly to those selected on the basis of maximum diversity and suggests Random Forest as the most suitable classification method for this data set.

CONCLUSION:

This study suggests 2D descriptors representing 3D features best suited to the classification of P-gp substrates and nonsubstrates.

PMID:
21806376
[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for Atypon
    Loading ...
    Write to the Help Desk