YEAR
TYPE
TITLE
JOURNAL
LINK
2026
Poster
High-Throughput In-Silico Screening of Microbial Rhodopsins via Deep Learning-Based Functional and Spectral Prediction Models
The Korean Human Proteome Organization (KHUPO) 2026
2026
Poster
AI-based ligand design and optimization for chromatography resins
The Korean Human Proteome Organization (KHUPO) 2026
2026
Poster
SAGE-Prot: Scoring-Assisted Generative Exploration for Multi-Objective Protein Design
The Korean Human Proteome Organization (KHUPO) 2026
2025
Patent
Method for screening target molecules and computer system used therefor
Republic of Korea
2025
Article
Nutrient availability dictates cancer metabolism-based therapeutic responses of non-oncology drugs
Cancer Research
2025
Article
Discovery of PAR2 antagonists through fragment molecular orbital-based hotspot analysis and allosteric sodium site dynamics simulations
Bioorganic Chemistry
2025
Article
SAGE-Prot: Scoring-Assisted Generative Exploration for Multi-Objective Protein Design
Briefings in Bioinformatics
2025
Oral
Scoring-Assisted Generative Exploration (SAGE) for de novo molecular design
Asia Hub for e-Drug Discovery Symposium 2025
2025
Poster
Hybrid quantum neural networks with variational quantum regressor for enhancing QSPR modeling of CO2-capturing amine
Asia Hub for e-Drug Discovery Symposium 2025
2025
Poster
DIGERA: AI-driven Gene Expression Ranking Analysis for Virtual Screening of Novel PARP1 Inhibitors
Asia Hub for e-Drug Discovery Symposium 2025
2025
Article
Hybrid quantum neural networks with variational quantum regressor for enhancing QSPR modeling of CO2-capturing amine
EPJ Quantum Technology
2025
Article
SAGE-Amine: Generative Amine Design with Multi-Property Optimization for Efficient CO2 Capture
Carbon Capture Science and Technology
2025
Article
SAGE-Amine: Generative Amine Design with Multi-Property Optimization for Efficient CO2 Capture
Carbon Capture Science and Technology
2024
Article
Development of Drug-Induced Gene Expression Ranking Analysis (DIGERA) and Its Application to Virtual Screening for Poly (ADP-Ribose) Polymerase 1 Inhibitor
International Journal of Molecular Sciences
2024
Article
Development and Evaluation of Indole-Based Phospholipase D Inhibitors for Lung Cancer Immunotherapy
Journal of Medicinal Chemistry
2024
Article
Extension of scoring-assisted generative exploration for ionic liquids (SAGE-IL) and its application to ionic liquid design for CO2 capture
Materials Today Advances
2024
Article
Inhibition of IRP2-dependent reprogramming of iron metabolism suppresses tumor growth in colorectal cancer
Cell Communication and Signaling
2024
Article
Discovery of Protease-activated receptor 2 antagonists derived from phenylalanine for the treatment of breast cancer
Bioorganic Chemistry
2024
Poster
KS20226, a first-in-class IRP2 inhibitor, preferentially induces reprogramming of iron metabolism and suppresses tumor growth in colorectal cancer
Cancer Research
2024
Book Chapter
Development of Scoring Assisted Generative Exploration (SAGE) and Its Application to Enzyme Inhibitor Design
BP International
2024
Article
Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B
Journal of Cheminformatics
2024
Article
Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
Scientific reports
2023
Article
Intracellular Loop in the Brain Isoforms of Anoctamin 2 Channels Regulates Calcium-dependent Activation
Experimental neurobiology
2023
Dissertation
Development of Accurate Virtual Engines and Effective Ranking Systems (AVENGERS) for Drug Design and Protein Engineering
Yonsei University
2022
Article
Prediction of polyreactive and nonspecific single‑chain fragment variables through structural biochemical features and protein language‑based descriptors
BMC bioinformatics
2022
Article
Quantum computational study of chloride attack on chloromethane for chemical accuracy and quantum noise effects with UCCSD and k-UpCCGSD ansatzes
Scientific reports
2022
Article
Identification of Novel Natural Product Inhibitors against Matrix Metalloproteinase 9 Using Quantum Mechanical Fragment Molecular Orbital-Based Virtual Screening Methods
International journal of molecular sciences
2022
Article
Evaluation of protein descriptors in computer-aided rational protein engineering tasks and its application in property prediction in SARS-CoV-2 spike glycoprotein
Computational and Structural Biotechnology Journal
2021
Article
Hot Spot Analysis of YAP-TEAD Protein-Protein Interaction Using the Fragment Molecular Orbital Method and Its Application for Inhibitor Discovery
Cancers
2020
Article
Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method
Scientific reports
2020
Poster
Abstract A45: In silico drug discovery targeting Hippo pathway and YAP-TEAD protein-protein interactions for small-molecule anticancer agent
Molecular Cancer Research
2019
Article
Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method
Scientific reports
2019
Article
Investigation of Hot Spot Region in XIAP Inhibitor Binding Site by Fragment Molecular Orbital Method
Computational and Structural Biotechnology Journal
2019
Dissertation
Application of Fragment Molecular Orbital to Analysis of Protein-Protein Interactions
Yonsei University
2018
Article
Application of the fragment molecular orbital method to discover novel natural products for prion disease
Scientific reports
2018
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