Monkeypox virus Docking server

Drug design, synthesis and activity assessment targeing important receptors

• Bioinformatics
• Conservativeness analysis of structural domains
• 2D-QSAR, 3D-QSAR
• Pharmacophore
• ADMET assessment
• Network pharmacology - Molecular Docking - MD Simulation - Mechanism of Action
• Artificial intelligence based drug molecular design

Personalized database construction and platform application

• Personalized target database (monkey pox ORF database); personalized small molecule database (microbial secondary metabolite database, etc.)
• Machine learning in database analysis (traditional machine learning: support vector machines; deep learning: convolutional neural networks, random forests, recurrent neural networks, etc.)
• Drug screening server construction
• Database analysis (Bayesian classification, ADMET prediction)
• Statistical ecology (structural biology information-driven AFT toxicity mechanism studies)

Functional molecular design and synthesis of luminescent and catalytic materials

• Quantitative calculations of molecules for luminescent and catalytic materials
• Property prediction of molecules (structure optimization, weak interactions, etc.)
• Mechanisms of enzyme-catalyzed reactions, applied studies of luminescence mechanisms (excited states)
• Screening and design of specific molecules (surfactants, material molecules, etc...) using MS
• QM/MM calculations

Medicinal and edible plants resources development, and food enzymology research

• Protein modification
• Modification site identification
• Personalized customized database on toxicity and active substance
• Research in the food field: MC analysis (crystal ball), toxic substance, dietary exposure, cancer models
• Design, synthesis and activity evaluation of low toxicity inhibitors against pathogenic bacteria
• Toxicity mechanism analysis