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FEBS Lett. 2015 Feb 13;589(4):548-52. doi: 10.1016/j.febslet.2015.01.024. Epub 2015 Jan 23.

Characteristic molecular vibrations of adenosine receptor ligands.

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Department of Thoracic and Cardiovascular Surgery, Konkuk University School of Medicine, Seoul 143-729, Republic of Korea.
School of Computer Science and Engineering, Seoul National University, Seoul 151-742, Republic of Korea.
Translational Bioinformatics Lab (TBL), Samsung Genome Institute (SGI), Samsung Medical Center, Seoul 135-710, Republic of Korea.
Department of Pharmacology, Inje University College of Medicine, Busan 614-735, Republic of Korea. Electronic address:


Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation.


Adenosine receptor; G protein-coupled receptor; Information gain; Molecular vibration-activity relationship; Support vector machine; t-Test

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