Design and Optimize Glycan-targeting Small Molecules

At CD BioGlyco, we provide glycan-related small molecule design and optimization services by using computational tools to grow up with or to enhance the asseveration of chemicals that target glycans. This service covers target identification, molecular docking, virtual screening studies, structure-activity relationships (SAR) investigations, and high throughput screening (HTS). Our services are designed to enable our clients to advance drug discovery by improving binding affinity and selectivity, reducing toxicity, and enhancing bioactivity.

Design small molecule candidates using molecular docking and virtual screening to Identify and Optimize Candidates based on Artificial Intelligence (AI) Technology. We generally optimize these small molecule drug candidates via SAR studies and medicinal chemistry with integrated bioanalysis capabilities. We also employ HTS to screen for and identify glycans that strongly interact with lymphocytes. Furthermore, we apply computational modeling (molecular dynamics simulations and machine learning models) to accelerate the discovery and improvements of small molecule properties.

Target identification and validation

• Identifying glycan-related targets relevant to specific diseases or biological processes.
• Validating these targets through bioinformatics analysis and experimental assays.

Small-molecule design

• Using computational tools to design small molecules that can specifically bind to glycan structures.
• Employing molecular docking and virtual screening techniques to identify potential candidates.
• Refining the design based on binding affinity and specificity.

Optimization of small-molecule candidates

• Performing SAR studies to optimize binding affinity and selectivity.
• Utilizing medicinal chemistry approaches to modify chemical structures for improved efficacy and reduced toxicity.
• Conducting in vitro and in vivo assays to assess biological activity and pharmacokinetics.

HTS

• Implementing HTS to test large libraries of small molecules.
• Identifying hits that demonstrate strong and specific interactions with glycan targets.

Computational modeling

• Employing molecular dynamics simulations to predict the behavior of small-molecule candidates in a biological environment.
• Using machine learning algorithms to predict the activity and optimize the properties of small molecules.

Publication

Applications

• This glycan-related small molecule design and optimization can be used for developing glycan-targeting therapeutics for various diseases, including cancer, infectious diseases, and genetic disorders.
• Small molecules can be used to study glycan functions and interactions in biological systems.

Advantages

• Our small-molecule design and optimization accelerate the drug discovery process through efficient computational modeling and screening, ensuring high precision in identifying and optimizing small-molecule candidates.
• We provide comprehensive support from initial design to final optimization based on our powerful small molecule design and optimization service.
• We combine cutting-edge computational tools and extensive biochemical expertise to offer our clients help with drug discovery.

Frequently Asked Questions (FAQs)

• Which model is commonly used in small-molecule design and optimization?
  The commonly used model in small-molecule design and optimization is the quantitative structure-activity relationship (QSAR) model.
• What is the future of glycan-related small-molecule design and optimization?
  These technologies will enable more precise and efficient identification of glycan targets, optimization of binding affinity, and reduction of off-target effects. The integration of multi-omics data and HTS will further enhance the discovery process.

CD BioGlyco offers glycan-related small molecule design and optimization services, providing insights into glycan-binding molecules that can be used as therapeutic agents or research tools. Please feel free to contact us for more information.

• Glycan-related Target Identification and Validation Service
• Glycan-related Biomarker Discovery Service
• Glycan-related Computational Pathology Service
• Glycan-related Molecular Simulation Service
• Candidate Glycan-related Drug Prioritization Service
• Glycan-related High-throughput Virtual Drug Screening Service
• Glycan-related Drug Transmembrane Osmosis Analysis Service
• Glycan-related Drug Property Prediction Service
• De Novo Glycan-related Drug Design Service
• Multiple Glycan Targeting-related Drug Design Service
• Glycan Structure-based Drug Design Service
• Glycan-related Synthesis Pathway Generation Service