Evaluation of multi-objective optimization algorithms for NMR chemical shift assignment

  • An automated NMR chemical shift assignment algorithm was developed using multi-objective optimization techniques. The problem is modeled as a combinatorial optimization problem and its objective parameters are defined separately in different score functions. Some of the heuristic approaches of evolutionary optimization are employed in this problem model. Both, a conventional genetic algorithm and multi-objective methods, i.e., the non-dominated sorting genetic algorithms II and III (NSGA2 and NSGA3), are applied to the problem. The multi-objective approaches consider each objective parameter separately, whereas the genetic algorithm followed a conventional way, where all objectives are combined in one score function. Several improvement steps and repetitions on these algorithms are performed and their combinations are also created as a hyper-heuristic approach to the problem. Additionally, a hill-climbing algorithm is also applied after the evolutionary algorithm steps. The algorithms are tested on several different datasets with a set of 11 commonly used spectra. The test results showed that our algorithm could assign both sidechain and backbone atoms fully automatically without any manual interactions. Our approaches could provide around a 65% success rate and could assign some of the atoms that could not be assigned by other methods.

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Author:Emel Maden Yılmaz, Peter GüntertORCiDGND, Şima Etaner-Uyar
Parent Title (English):Molecules
Place of publication:Basel
Document Type:Article
Date of Publication (online):2021/07/17
Date of first Publication:2021/07/17
Publishing Institution:Universitätsbibliothek Johann Christian Senckenberg
Release Date:2021/12/21
Tag:NMR; automated assignment; chemical shift assignment; multi-objective optimization
Issue:12, art. 3699
Page Number:20
First Page:1
Last Page:20
This research was funded in part by a Grant-in-Aid for Scientific Research of the Japan Society for the Promotion of Science (P.G., 20 K06508).
Institutes:Biochemie, Chemie und Pharmazie
Dewey Decimal Classification:5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Licence (German):License LogoCreative Commons - Namensnennung 4.0