Peptide therapeutics plays a prominent role in medical practice. Both
peptides and
proteins have been used in several disease conditions like diabetes,
cancer,
bacterial infections etc. The optimization of a
peptide library is a time consuming and expensive chore. The tools of computational chemistry offer a way to optimize the properties of
peptides. Quantitative Structure Retention (Chromatographic) Relationships (QSRR) is a powerful tool which statistically derives relationships between chromatographic parameters and descriptors that characterize the molecular structure of analytes. In this paper, we show how Comparative
Protein ModelingQuantitative Structure Retention Relationship (acronym ComProM-QSRR) can be used to predict the retention time of
peptide sequences. This formalism is founded on our earlier published QSAR methodology HomoSAR. ComProM-QSRR can recognize and distinguish the contribution of
amino acids at specific positions in the
peptide sequences to the retention phenomena through their related physicochemical properties. This study firmly establishes the fact that this approach can be pragmatically used to predict the retention time to all classes of
peptides regardless of size or sequence.