Adaptive peptide design

Computer algorithms help in the identification and optimization of peptides with desired structure and function. We provide an overview of the current focus of our research group in this field, highlighting innovative methods for peptide representation and de novo peptide generation. Our evolutionar...

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Bibliographic Details
Published inChimia Vol. 67; no. 12-13; p. 859
Main Authors Schneider, Gisbert, Lin, Yen-Chu, Koch, Christian P, Pillong, Max, Perna, Anna M, Reutlinger, Michael, Hiss, Jan A
Format Journal Article
LanguageEnglish
German
Published Switzerland Swiss Chemical Society 01.01.2013
Subjects
Algorithms
Antimicrobial peptide
De novo design
Epitope
Evolution, Chemical
Machine learning
Membrane interaction
Mhc-i
Peptides - chemistry
Structure-Activity Relationship
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Summary:Computer algorithms help in the identification and optimization of peptides with desired structure and function. We provide an overview of the current focus of our research group in this field, highlighting innovative methods for peptide representation and de novo peptide generation. Our evolutionary molecular design cycle contains structure-activity relationship modeling by machine-learning methods, virtual peptide generation, activity prediction, peptide syntheses, as well as biophysical and biochemical activity determination. Such interplay between computer-assisted peptide generation and scoring with real laboratory experiments enables rapid feedback throughout the design cycle so that adaptive optimization can take place. Selected practical applications are reviewed including the design of new immunomodulatory MHC-I binding peptides and antimicrobial peptides.
ISSN:0009-4293
2673-2424
DOI:10.2533/chimia.2013.859