TY - JOUR A1 - Yılmaz, Emel Maden A1 - Güntert, Peter A1 - Etaner-Uyar, Şima T1 - Evaluation of multi-objective optimization algorithms for NMR chemical shift assignment T2 - Molecules N2 - 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. KW - NMR KW - chemical shift assignment KW - automated assignment KW - multi-objective optimization Y1 - 2021 UR - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/62168 UR - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-621687 SN - 1420-3049 N1 - 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). VL - 26 IS - 12, art. 3699 SP - 1 EP - 20 PB - MDPI CY - Basel ER -