Next Article in Journal
Intelligent Security IT System for Detecting Intruders Based on Received Signal Strength Indicators
Next Article in Special Issue
Dynamics of Entanglement in Jaynes–Cummings Nodes with Nonidentical Qubit-Field Coupling Strengths
Previous Article in Journal
Entropy Rate Estimates for Natural Language—A New Extrapolation of Compressed Large-Scale Corpora
Previous Article in Special Issue
Metric for Estimating Congruity between Quantum Images
Article

Boltzmann Sampling by Degenerate Optical Parametric Oscillator Network for Structure-Based Virtual Screening

1
Department of Electrical Engineering and Information Systems, The University of Tokyo, Tokyo 113-8654, Japan
2
RIKEN Innovation Center, Saitama 351-0198, Japan
3
The KAITEKI Institute, Inc.,Tokyo 100-8251, Japan
4
National Institute of Informatics, Tokyo 101-8403, Japan
5
ImPACT Program, The Japan Science and Technology Agency, Tokyo 102-0076, Japan
6
Institute of Industrial Science, The University of Tokyo, Tokyo 153-8505, Japan
*
Author to whom correspondence should be addressed.
Academic Editor: Jay Lawrence
Entropy 2016, 18(10), 365; https://doi.org/10.3390/e18100365
Received: 3 September 2016 / Revised: 10 October 2016 / Accepted: 11 October 2016 / Published: 13 October 2016
(This article belongs to the Collection Quantum Information)
A structure-based lead optimization procedure is an essential step to finding appropriate ligand molecules binding to a target protein structure in order to identify drug candidates. This procedure takes a known structure of a protein-ligand complex as input, and structurally similar compounds with the query ligand are designed in consideration with all possible combinations of atomic species. This task is, however, computationally hard since such combinatorial optimization problems belong to the non-deterministic nonpolynomial-time hard (NP-hard) class. In this paper, we propose the structure-based lead generation and optimization procedures by a degenerate optical parametric oscillator (DOPO) network. Results of numerical simulation demonstrate that the DOPO network efficiently identifies a set of appropriate ligand molecules according to the Boltzmann sampling law. View Full-Text
Keywords: degenerate optical parametric oscillator (DOPO); structure-based drug design; coherent Ising machine; combinatorial optimization problem degenerate optical parametric oscillator (DOPO); structure-based drug design; coherent Ising machine; combinatorial optimization problem
Show Figures

Figure 1

MDPI and ACS Style

Sakaguchi, H.; Ogata, K.; Isomura, T.; Utsunomiya, S.; Yamamoto, Y.; Aihara, K. Boltzmann Sampling by Degenerate Optical Parametric Oscillator Network for Structure-Based Virtual Screening. Entropy 2016, 18, 365. https://doi.org/10.3390/e18100365

AMA Style

Sakaguchi H, Ogata K, Isomura T, Utsunomiya S, Yamamoto Y, Aihara K. Boltzmann Sampling by Degenerate Optical Parametric Oscillator Network for Structure-Based Virtual Screening. Entropy. 2016; 18(10):365. https://doi.org/10.3390/e18100365

Chicago/Turabian Style

Sakaguchi, Hiromasa, Koji Ogata, Tetsu Isomura, Shoko Utsunomiya, Yoshihisa Yamamoto, and Kazuyuki Aihara. 2016. "Boltzmann Sampling by Degenerate Optical Parametric Oscillator Network for Structure-Based Virtual Screening" Entropy 18, no. 10: 365. https://doi.org/10.3390/e18100365

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop