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International Journal of Theoretical Physics

, Volume 57, Issue 9, pp 2854–2862 | Cite as

Efficient Quantum Algorithm for Similarity Measures for Molecules

  • Li-Ping Yang
  • Song-Feng Lu
  • Li Li
Article

Abstract

The similarity measures for molecules play an important role for research in chemistry, biology and drug design. In order to obtain similarity measures for giant molecules such as muscle protein titin, the existing classical algorithms possess high computational complexity and many other disadvantages. An effective quantum algorithm, Quantum Method for Similarity Measures for Molecules (QMSM), is introduced to obtain similarity measure for molecules based on the quantum phase estimation algorithm. Moreover, we discuss the feasibility of simulating the quantum algorithm QMSM with quantum circuits. Finally, the performance evaluation and comparison of the QMSM algorithm are presented, where the QMSM can obtain exponential speedups compared to its classical counterparts.

Keywords

Quantum algorithms Phase estimation algorithm Molecular similarity Molecular graphs Quantum bioinformatics 

Notes

Acknowledgements

This work is supported by the Natural Science Foundation of Hubei Province of China under Grant No.2016CFB541 and the Applied Basic Research Program of Wuhan Science and Technology Bureau of China under Grant No.2016010101010003 and the Science and Technology Program of Shenzhen of China under Grant No. JCYJ20170307160458368 and No. JCYJ20170818160208570.

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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.School of Computer Science and TechnologyHuazhong University of Science and TechnologyWuhanChina
  2. 2.Shenzhen Research InstituteHuazhong University of Science and TechnologyShenzhenChina
  3. 3.College of Mathematics and StatisticsShenzhen UniversityShenzhenChina

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