bcrp - publications

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1. Mini Rev Med Chem. 2012 Jun 1;12(6):505-14.

Quantitative Structure-Activity Relationship (QSAR) Analysis to Predict Drug-Drug
Interactions of ABC Transporter ABCG2.

Ishikawa T, Hirano H, Saito H, Sano K, Ikegami Y, Yamaotsu N, Hirono S.

Omics Science Center (OSC), RIKEN Yokohama Institute, 1-7-22 Suehiro-cho,
Tsurumi-ku, Yokohama 230-0045, Japan. toshi-i@gsc.riken.jp.

Quantitative structure-activity relationship (QSAR) analysis is a practical
approach by which chemical structure is quantitatively correlated with biological
activity or chemical reactivity. Human ABC transporter ABCG2 exhibits broad
substrate specificity toward structurally diverse compounds. To gain insight into
the relationship between the molecular structures of compounds and the
interaction with ABCG2, we have developed an algorithm that analyzes QSAR to
evaluate ABCG2-drug interactions. In addition, to support QSAR analysis, we
developed a high-speed screening method for analyzing the drug-drug interactions
of ABCG2. Based on both experimental results and computational QSAR analysis
data, we propose a hypothetical mechanism underlying ABC-mediated drug transport
and its interaction with drugs.

PMID: 22587765 [PubMed - in process]