Department of Computer Science, School of Computing, Institute of Science Tokyo.
Advancing drug discovery with supercomputer and quantum annealing.
Harnessing the power of supercomputers and quantum annealers, we develop computational approaches ranging from large-scale molecular simulation to algorithm design, targeting both the understanding of complex biological phenomena and applications in drug discovery.
A research project led by Associate Professor Masahito Ohue (Institute of Science Tokyo) has been selected for JST's AI for Science program ARiSE. Yanagisawa participates as a Group Leader.
Yanagisawa received the 2026 IPSJ Yamashita Memorial Research Award for his presentation at the 203rd HPC and 17th Quantum Software Joint Research Meeting (IPSJ SIGQS17).
A paper on improving docking scoring functions using probe-atom distributions obtained from mixed-solvent molecular dynamics (MSMD) simulations has been published in the open-access journal J. Chem. Inf. Model.
Our lab's Masatake Sugita joined as a co-author on a study of N-alkyl peptide membrane permeability led by the Sando Laboratory at The University of Tokyo. The paper has been published in the open-access journal Angewandte Chemie International Edition.
A paper on predicting cyclic peptide membrane permeability by combining descriptors from molecular dynamics simulations and chemical structures has been published in ACS Omega.
Yanagisawa and Sugita each gave a poster presentation at the 26th Annual Meeting of the Protein Science Society of Japan.
Accelerating drug discovery through fragment-based virtual screening
Protein surface analysis using probe molecules and membrane permeability prediction
Formulation and solving of real-world problems including drug discovery using quantum annealers
Please feel free to contact us for lab visits or research collaboration inquiries.