First Author

Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor

Generative Molecule Design

Drug Discovery

IJMS 26.1 (2024): 224

First Author

Extension of scoring-assisted generative exploration for ionic liquids (SAGE-IL) and its application to ionic liquid design for CO2 capture

Generative Molecule Design

Drug Discovery

Materials Today Advances 24 (2024): 100529

Non-First Author

Development and Evaluation of Indole-Based Phospholipase D Inhibitors for Lung Cancer Immunotherapy

Molecular Modeling

Drug Discovery

Journal of Medicinal Chemistry (2024)

Non-First Author

Inhibition of IRP2-dependent reprogramming of iron metabolism suppresses tumor growth in colorectal cancer

Molecular Modeling

Drug Discovery

Cell Communication and Signaling 22.1 (2024): 412

Non-First Author

Discovery of Protease-activated receptor 2 antagonists derived from phenylalanine for the treatment of breast cancer

Molecular Modeling

Drug Discovery

Bioorganic Chemistry (2024): 107496

First Author

Development of Scoring-Assisted Generative Exploration (SAGE) and Its Application to Enzyme Inhibitor Design

Generative Molecule Design

Drug Discovery

Pharm. Res. Recent Adv. Trends, 5 (2024), 145-179

First Author

Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B

Generative Molecule Design

Drug Discovery

Journal of Cheminformatics 16.1 (2024): 59

First Author

Intracellular loop in the brain isoforms of Anoctamin 2 channels regulates calcium-dependent activation

Quantum Mechanics

Drug Discovery

Exp Neurobiol 2023; 32(3): 133-146

First Author

Identification of novel natural product inhibitors against matrix metalloproteinase 9 using quantum mechanical fragment molecular orbital-based virtual screening methods

Quantum Mechanics

Drug Discovery

IJMS 23, no. 8 (2022): 4438

Non-first Author

Hot spot analysis of YAP-TEAD protein-protein interaction using the fragment molecular orbital method and its application for inhibitor discovery

Quantum Mechanics

Drug Discovery

Cancers 13, no. 16 (2021): 4246

First Author

Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method

Quantum Mechanics

Drug Discovery

Scientific reports 10, no. 1 (2020): 1-8

First Author

Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method

Quantum Mechanics

Drug Discovery

Scientific reports 9, no. 1 (2019): 1-11

First Author

Investigation of hot spot region in XIAP inhibitor binding site by fragment molecular orbital method

Quantum Mechanics

Drug Discovery

CSBJ 17 (2019): 1217-1225

Non-first Author

Application of the fragment molecular orbital method to discover novel natural products for prion disease

Quantum Mechanics

Drug Discovery

Scientific reports 8, no. 1 (2018): 13063

First Author

Prediction of polyreactive and nonspecific single-chain fragment variables through structural biochemical features and protein language-based descriptors

Machine Learning

Protein Design

BMC Bioinformatics, 23, 520 (2022)

First Author

Evaluation of protein descriptors in computer-aided rational protein engineering tasks and its application in property prediction in SARS-CoV-2 spike glycoprotein

Machine Learning

Protein Design

CSBJ 20 (2022): 788-798

First Author

Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing

Quantum Mechanics

Quantum Computing

Scientific reports 14, no. 1 (2024): 1-13

First Author

Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes

Quantum Mechanics

Quantum Computing

Scientific reports 12, no. 1 (2022): 1-10

Poster

KS20226, a first-in-class IRP2 inhibitor, preferentially induces reprogramming of iron metabolism and suppresses tumor growth in colorectal cancer

Proceedings of the American Association for Cancer Research Annual Meeting 2024

San Diego, 2024.03.22

Poster

Development of Computer-Aided Rational Protein Engineering Toolkit (CARPET)

ICBE Asia 2020 – 10th International Conference

Singapore, 2020.01.08

Flash Talk

Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method

AHeDD2019/IPAB2019 Joint Symposium

Kawasaki, 2019.11.29

Poster

In silico drug discovery targeting Hippo pathway and YAP-TEAD Protein Protein Interactions for a small molecular anti-cancer agent

The Hippo Pathway: Signaling, Cancer, and Beyond

San Diego, 2019.05.09

Poster

Analysis of protein-protein interactions between Programmed Death 1 (PD-1) and its ligand (PD-L1) with Fragment Molecular Orbitals (FMO)

Asia Hub for e-Drug Discovery (AHeDD 2018)

Gangneung, 2018.09.27

Poster

Specific interactions of protein-protein interaction between human programmed death 1 (PD-1) and its ligand 1 (PD-L1) with ab initio fragment molecular orbital method

Biophysical Journal 114, no. 3 (2018): 423a

United States, 2018.02.20