pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides.

The isoelectric point of a peptide is a physicochemical property that can be accurately predicted from the sequence of the peptide when the peptide is built from natural amino acids. Peptides can however have chemical modifications, such as phosphorylations, amidations, and unnatural amino acids, which can result in erroneous predictions if not accounted for. Here we report on an open source program, pICalculax, which in an extensible way can handle pI calculations of modified peptides. Tests on a database of modified peptides and experimentally determined pI values show an improvement in pI predictions when taking the modifications into account. The correlation coefficient improves from 0.45 to 0.91, and the root-mean-square deviation likewise improves from 3.3 to 0.9. The program is available at https://github.com/EBjerrum/pICalculax.