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Keisuke Yanagisawa Lab
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A lab that uses supercomputers and quantum annealers to solve problems in drug discovery and the life sciences.
AboutAbout the lab
Solving drug discovery problems with cutting-edge computational technology.
The Keisuke Yanagisawa Lab uses state-of-the-art computing systems, including supercomputers and quantum annealers, to elucidate biological phenomena and apply the findings to drug discovery.
The lab draws on a wide range of approaches, from large-scale simulation to algorithm design.
Its work includes computational-science-based support for drug discovery, the development of simulation-based analysis methods, and the application of quantum annealing to drug discovery research.
Key terms
- Virtual Screening
- Using a computer to pick out compounds likely to work as drugs from among a large number of compounds
- Molecular Dynamics Simulation
- A method that calculates the motion of atoms and molecules according to the laws of physics and examines it over time
- Quantum Annealing
- A way of computing that uses quantum properties to search for the best answer among a huge number of combinations
NewsLab news
Associate Professor Keisuke Yanagisawa received the IPSJ Yamashita SIG Research Award from the Information Processing Society of Japan
Paper on improvements to docking calculations published in J. Chem. Inf. Model.
Co-authored paper on research led by the University of Tokyo published in Angewandte Chemie
Paper on predicting the membrane permeability of cyclic peptides published in ACS Omega
Associate Professor Keisuke Yanagisawa received an Outstanding Presentation Award at the Quantum Software Research Presentation Meeting
ResearchResearch themes
The lab makes full use of state-of-the-art computing systems, including supercomputers and quantum annealers, to elucidate complex biological phenomena and apply the results to drug discovery. It draws on a wide range of approaches, from large-scale simulation to algorithm design.
*Illustrative imageVirtual Screening
This is a method for using computers to select promising drug candidates from large compound libraries. By focusing on substructures (fragments) shared among compounds and reusing calculation results, it greatly reduces the amount of computation.
*Illustrative imageMolecular Dynamics Simulation
Based on the laws of physics, this approach calculates the motion of atoms and molecules and analyzes the behavior of biomolecules at the all-atom level. The lab works on analyzing interactions with cosolvent MD, in which probe molecules are mixed into water, and on predicting the membrane permeability of cyclic peptides.
*Illustrative imageQuantum Annealing
When a combinatorial optimization problem is rewritten in a form called QUBO, quantum annealing technology can be applied to it. The lab studies a new approach that uses quantum annealers to efficiently solve the combinatorial optimization problems that arise in drug discovery.
MembersFaculty
The Keisuke Yanagisawa Lab consists of faculty, researchers, an administrative assistant, and undergraduate students.As of 2026
- Associate ProfessorKeisuke Keisuke YanagisawaPublications ↗
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Report an errorAbout the images
The top and research theme images are illustrative and were not taken at the lab. They are cropped from Wikimedia Commons images. Cropped CC BY-SA images are provided under the same CC BY-SA license as the original (version shown on each line).
- Top image: “1ppr peridinin chlorophyll protein trimer” Opabinia regalis / CC BY-SA 4.0 (cropped)
- Virtual Screening: “Aripiprazole bound to Dopamine D2 Receptor docking model” EpsilonVisuals / CC BY-SA 4.0 (cropped)
- Molecular Dynamics Simulation: “The surface of highly curved lipid bilayer” Semen Yesylevskyy / CC BY 4.0 (cropped)
- Quantum Annealing: “D-Wave-Washington-1000Q” Mwjohnson0 / CC BY-SA 4.0 (cropped)
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- Related lab (下坂研究室): “Warsaw city center in winter at night December 2023” Oleslawlama / CC BY-SA 4.0 (cropped)
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