At CD ComputaBio, we offer Custom Carbohydrates Modeling services that leverage the power of Computer-Aided Drug Design (CADD) to facilitate the design, analysis, and optimization of carbohydrate structures for a wide range of applications in drug discovery, glycobiology, and biotechnology.
Figure 1．Custom Carbohydrates Modeling. (Scherbinina S I, et al.2020)
Introduction of Custom Carbohydrates Modeling
Carbohydrates play a crucial role in a wide range of biological processes, from cell signaling to immune response modulation. Due to their structural complexity and diversity, designing carbohydrate-based therapeutics presents unique challenges in the field of drug discovery. Traditional experimental methods for studying and modifying carbohydrates can be time-consuming, labor-intensive, and costly.Custom Carbohydrates Modeling through computational techniques offers a powerful solution to these challenges. By leveraging the principles of CADD, researchers can predict the interactions of carbohydrates with target molecules, design novel carbohydrate structures, and optimize their properties for specific applications.
Our Service
Carbohydrate Structure Prediction
Predicting the 3D structures of complex carbohydrates.
Generating conformational ensembles to capture the flexibility of carbohydrate structures.
Glycan-Protein Docking
Modeling the interactions between carbohydrates and proteins.
Predicting binding modes and affinity to understand glycan-protein recognition.
Carbohydrate-Drug Interaction Studies
Analyzing the interactions between carbohydrates and small molecules.
Predicting carbohydrate-mediated effects on drug pharmacokinetics and pharmacodynamics.
Glycosylation Site Analysis
Identifying potential glycosylation sites on protein structures.
Predicting the impact of glycosylation on protein structure and function.
Sample Requirements and Result Delivery
Sample Requirements
Result Delivery
Carbohydrate structures or sequences of interest.
Information on the target protein or molecule for carbohydrate interaction studies.
Specific goals or requirements for the modeling project.
Detailed reports outlining the predicted carbohydrate structures, interactions, and properties.
Visualizations of carbohydrate-protein complexes and binding modes.
Recommendations for further analyses or experimental validations based on the results.
Approach to Custom Carbohydrates Modeling
Molecular Modeling
Through molecular docking simulations, we predict the binding affinity and mode of interaction between carbohydrates and target proteins.
QSAR Modeling
We develop QSAR models to predict the physicochemical properties and biological activities of custom-designed carbohydrate structures.
Energy Calculations
We perform free energy calculations to estimate binding affinities and thermodynamic properties, aiding in the selection of lead compounds.
Advantages of Our Services
1
Collaborative Approach
We work closely with clients to ensure that our services meet their expectations and goals effectively.
2
Cutting-Edge Technology
We utilize state-of-the-art computational tools and algorithms to ensure the accuracy and reliability of our modeling results.
3
Innovation
We stay abreast of the latest developments in computational drug design to offer cutting-edge solution
4
Expertise
Our team comprises experienced scientists and bioinformatics experts with a deep understanding of carbohydrate modeling.
At CD ComputaBio, our Custom Carbohydrates Modeling services combine expertise in computational biology, data analytics, and drug design to offer a comprehensive solution for carbohydrate-based drug discovery. By leveraging advanced modeling techniques and innovative approaches, we empower researchers to accelerate the design and optimization of carbohydrate structures with high precision and efficiency.
Reference
Scherbinina S I, Toukach P V. Three-dimensional structures of carbohydrates and where to find them. International journal of molecular sciences, 2020, 21(20): 7702.
For research use only. Not intended for any clinical use.
Figure 1．Custom Carbohydrates Modeling. (Scherbinina S I, et al.2020)
