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Integrating cutting-edge computational technologies with deep biological insights, CD ComputaBio offers rational computational peptide design services based on computer-aided drug design and AI-assisted drug design. We identify and optimize the structural and functional characteristics of peptides, providing customized solutions for the pharmaceutical and biotechnology industries.
Computational peptide design is an innovative approach that utilizes computational tools and technologies to design and optimize peptides. By simulating interactions between peptides and target molecules (such as proteins), it identifies key interface features to facilitate precise peptide design. Peptide docking or artificial intelligence tools are used to predict the binding of candidate sequences, which are then screened through affinity measurements. Further modeling can predict kinetic and thermodynamic properties, optimizing the stability, binding affinity, and specificity of peptides.
Fig.1 Peptide design strategy for the GCG/GLP-1 receptor coagonist. (Vishnoi S, et al.; 2023)
| Tool | Description | References |
| PEP-FOLD 3 | Providing a framework for the structural characterization of peptides in solution and in complex with proteins. | Lamiable et al. (2016) |
| AnchorDock | ANCHORSmap-based prediction of anchoring spots; simulated annealing MD simulation of the peptide in proximity to the predicted anchoring spot. | Ben-Shimon & Niv (2015) |
| PepComposer | Designing peptide sequences by identifying regions structurally similar to predefined binding sites in protein databases and retrieving backbone fragments. | Obarska-Kosinska et al.(2016) |
| Rosetta FlexPepDock | Enhancing model accuracy by extensively sampling peptide backbone conformations and receptor side-chain flexibility. | London et al. (2011) |
CD ComputaBio offers ligand-based and target-based peptide design services. The ligand-based peptide design approach primarily relies on information from ligands when designing new peptides. On the other hand, the target-based peptide design method utilizes the characteristics of the target, typically protein properties. In practical applications, these two methods are often combined to more effectively design and optimize peptides, meeting specific research needs and applications.
CD ComputaBio designs various types of peptides, including but not limited to cyclic peptides, linear peptides, peptidomimetics, modified peptides, and peptide-drug conjugates. The design of these different types of peptides can be customized according to specific application needs, whether for biomedical research, novel drug development, or the creation of biomaterials.
Linear Peptides
Modified Peptides
Peptidomimetics
Cyclic Peptides
Stapled Peptides
Peptide-drug Conjugates
If you are interested in our peptide design services or have any questions, please feel free to contact us. The team at CD ComputaBio is composed of seasoned experts with extensive knowledge and practical experience in the field of computational biology. We are delighted to offer tailor-made solutions for your research and development projects to meet your unique scientific needs and business objectives.
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CD ComputaBio offers computation-driven peptide design services to research institutions, pharmaceutical, and biotechnology companies.
