Table of Contents
Dataset Papers in Biology
Volume 2013 (2013), Article ID 976758, 4 pages
http://dx.doi.org/10.7167/2013/976758
Dataset Paper

A Benchmark Dataset Comprising Partition and Distribution Coefficients of Linear Peptides

1Department of Twin Research & Genetic Epidemiology, King’s College London, St Thomas’ Hospital Campus, 4th Floor South Wing Block D, Westminster Bridge Road, London SE1 7EH, UK
2School of Life and Health Sciences, University of Aston, Aston Triangle, Birmingham B4 7ET, UK

Received 28 March 2013; Accepted 17 April 2013

Academic Editors: L. McGuffin and L. A. Ponce Soto

Copyright © 2013 Matthew N. Davies and Darren R. Flower. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

Peptides have a dominant role in biology; yet the study of their physical properties is at best sporadic. Peptide quantitative structure-activity relationship (QSAR) lags far behind the QSAR analysis of drug-like organic small molecules. Traditionally, QSAR has focussed on experimentally determined partition coefficients as the main descriptor of hydrophobicity. A partition coefficient ( ) is the ratio between the concentrations of an uncharged chemical substance in two immiscible phases: most typically water and an organic solvent, usually 1-octanol. A distribution coefficient ( ) is the equivalent ratio for charged molecules. We report here a compilation of partition and distribution coefficients for linear peptides compiled from literature reports, suitable for the development and benchmarking of peptide and prediction algorithms.