A Benchmark Dataset Comprising Partition and Distribution Coefficients of Linear Peptides

Abstract EN

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 (logP) 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 (logD) 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 logP and logD prediction algorithms.