01. Computational Chemistry (Molecular Modeling・Molecular Recognition)
| Molecular Orbital Method,
Molecular Dynamics,
Molecular Mechanics,
Density Functional Theory,
Monte Carlo Method,
Protein Structure Prediction,
Conformational Analysis,
Theory of Liquid・Solvation Effects,
Machine Learning Force Field,
QM/MM Method,
Fragment Molecular Orbital Method,
Intermolecular Interactions,
Reaction Analysis
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02. Data Science
| Machine Learning・AI Method Development,
Descriptor (Parameter) Development,
Text Mining,
Natural Language Processing,
Image Recognition,
Ontology,
Large Scale Data Analysis・Big Data Analysis,
Data Integration,
Data Visualization,
Database Development,
Open Data Collection,
Data Curation,
Large Language Model
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03. Quantum-Structural Life Sscience
| Atomic Force Microscope,
Cryo Electron Microscopy,
Nuclear Magnetic Resonance,
X-ray Diffraction,
Structural Database,
Neutron Diffraction,
Molecular Imaging,
Computational science using structures
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04. ADMET
| Pharmacodynamics,
Pharmacometrics,
Toxicometabolomics,
Metabolomics,
Computational Toxicology,
AI Toxicology,
Molecular Toxicogy,
Biotoxicology/ Ecotoxicology/Environmental toxicology,
MIE/KE/AO,
AOP/MOA,
Read-across,
Toxicity Study/Evaluation,
NOAEL/LOAEL/TDI,
Toxicity prediction,
Regulations (related to toxiciy,
Structure Toxicity Relationship,
Structure ADME Relationship,
ADME prediction,
Translational,
Digital pathology and AI
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05. Bioinformatics
| Omics Analysis,
Genomics,
Epigenomics,
Proteomics,
Single Cell Analysis,
Spatial Transcriptomics,
Translational Bioinformatics,
System Biology,
System Molecular Medicine and Drug Discovery,
Next Generation Sequancing,
Network Analysis,
Pathway Analysis,
Life Science Database,
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06. Drug Discovery Application
| Genome Based Drug Discovery,
drug discovery modality,
Fragment Based Drug Discovery,
Structure Based Drug Discovery,
in silico Screening,
Drug Repositioning,
Molecular Design,
Drug Target Discovery,
System Drug Discovery,
Structure Activity Relationship,
Structure Property Relationship
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07. Clinical Application
| Drug Fostering and Evolution,
Diagnosis and Dosage Determination,
Preemptive Medicine･Onset prediction,
Disease Risk Prediction,
Trial Design,
Personalized Medicine,
Genomic Medicine,
Pharmacovigilance,
Electronic Medical Records,
Electronic Health Record,
Side Effect Information,
Adverse Event Analysis
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08. Molecular Robotics
| DNA computing,
Optical control of DNA,
Multi-functional liposome,
Molecular self-assembly,
Molecular collective motion,
Artificial molecular actuator,
Artificial molecular sensor,
Artificial molecular intelligence,
Supramolecular simulation,
Ethics of molecular robotics,
Molecular robotics drug design,
Active matter
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09. Health Sciences
| Nutritional Sciences,
Digital Health,
Personal Health Record,
Preventive medicine,
Physical Activity,
Public Health,
Nutritional Epidemiology,
Healthy Life Expectancy,
Stress Management,
Wearable Health Technology,
Gut microbiota
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10. AI Drug Discovery
| New Structure Generation,
Synthetic Pathway Prediction,
Molecular Property Prediction,
Activity/Drug Efficacy (Potency) Prediction,
Crystaline Form and Drug Formulation prediction
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11. Others
| iPS Drug Discovery,
Origin of Life,
Quantum Computing Drug Discovery,
Virtual Reality and Augmented Reality,
Digital Therapy,
Digital medicine,
Regulatory Science,
Regulations･Guidelines,
Translational Research |
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