pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides.
J Chem Inf Model
; 57(8): 1723-1727, 2017 08 28.
Article
en En
| MEDLINE
| ID: mdl-28671456
ABSTRACT
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.
Texto completo:
1
Banco de datos:
MEDLINE
Asunto principal:
Péptidos
/
Programas Informáticos
/
Biología Computacional
Tipo de estudio:
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
J Chem Inf Model
Asunto de la revista:
INFORMATICA MEDICA
/
QUIMICA
Año:
2017
Tipo del documento:
Article
País de afiliación:
Dinamarca