DOI: 10.1002/jcc.20981. Pareto optimization in computational protein design with multiple objectives

Pareto optimization in computational protein design with multiple objectives

10.1002/jcc.20981

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractThe optimization for function in computational design requires the treatment of, often competing, multiple objectives. Current algorithms reduce the problem to a single objective optimization problem, with the consequent loss of relevant solutions. We present a procedure, based on a variant of a Pareto algorithm, to optimize various competing objectives in protein design that allows reducing in several orders of magnitude the search of the solution space. Our methodology maintains the diversity of solutions and provides an iterative way to incorporate automatic design methods in the design of functional proteins. We have applied our systematic procedure to design enzymes optimized for both catalysis and stability. However, this methodology can be applied to any computational chemistry application requiring multi‐objective combinatorial optimization techniques. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008

Bibliography

SuÃ¡rez, M., Tortosa, P., Carrera, J., & Jaramillo, A. (2008). Pareto optimization in computational protein design with multiple objectives. Journal of Computational Chemistry, 29(16), 2704â2711. Portico.

Authors 4

María Suárez (first)
Pablo Tortosa (additional)
Javier Carrera (additional)
Alfonso Jaramillo (additional)

References 25 Referenced 16

10.1006/jmbi.2000.3984
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Dates

Type	When
Created	17 years, 3 months ago (May 21, 2008, 10:02 a.m.)
Deposited	1 year, 10 months ago (Oct. 16, 2023, 1:15 p.m.)
Indexed	1 year, 3 months ago (May 31, 2024, 1:58 a.m.)
Issued	17 years, 3 months ago (May 21, 2008)
Published	17 years, 3 months ago (May 21, 2008)
Published Online	17 years, 3 months ago (May 21, 2008)
Published Print	16 years, 9 months ago (Dec. 1, 2008)

Funders 0

None

BibTeX

@article{Su_rez_2008, title={Pareto optimization in computational protein design with multiple objectives}, volume={29}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.20981}, DOI={10.1002/jcc.20981}, number={16}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Suárez, María and Tortosa, Pablo and Carrera, Javier and Jaramillo, Alfonso}, year={2008}, month=may, pages={2704–2711} }

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