Send to

Choose Destination
Sci Rep. 2018 May 1;8(1):6803. doi: 10.1038/s41598-018-25235-9.

Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps.

Author information

IQS School of Engineering, Universitat Ramon Llull, Via Augusta 390, 08017, Barcelona, Spain.
University of Vienna, Department of Pharmaceutical Chemistry, Althanstrasse 14, 1090, Vienna, Austria.


ATP binding cassette (ABC) transporters play a pivotal role in drug elimination, particularly on several types of cancer in which these proteins are overexpressed. Due to their promiscuous ligand recognition, building computational models for substrate classification is quite challenging. This study evaluates the use of modified Self-Organizing Maps (SOM) for predicting drug resistance associated with P-gp, MPR1 and BCRP activity. Herein, we present a novel multi-labelled unsupervised classification model which combines a new clustering algorithm with SOM. It significantly improves the accuracy of substrates classification, catching up with traditional supervised machine learning algorithms. Results can be applied to predict the pharmacological profile of new drug candidates during the drug development process.

Supplemental Content

Full text links

Icon for Nature Publishing Group Icon for PubMed Central
Loading ...
Support Center