PROTAC Design and Development Service
The design of PROTACs is a complex process that involves multiple components. A typical PROTAC molecule consists of three parts: a ligand for the target protein, a ligand for an E3 ubiquitin ligase, and a linker connecting these two ligands. CD ComputaBio specializes in PROTAC design and development services, providing cutting-edge computational solutions to design and optimize PROTAC molecules for therapeutic applications.
Introduction to PROTAC and its Target Prediction
PROTACs are heterobifunctional molecules that recruit E3 ubiquitin ligases to target proteins, leading to their ubiquitination and subsequent degradation by the proteasome. This innovative strategy enables the selective elimination of disease-causing proteins, including those traditionally considered challenging to target with small molecules.
Computational Design of PROTACs
The computational design of PROTACs (proteolysis-targeting chimeras) has become a transformative approach in drug discovery, enabling the creation of targeted therapies that selectively degrade specific proteins. Utilizing advanced computational techniques, researchers can predict and optimize the interactions between the targeted protein, the E3 ligase, and the linker that connects them. This process begins with the identification of suitable ligands for both the target protein and the E3 ligase, often employing structure-based methods such as molecular docking and molecular dynamics simulations to evaluate binding affinities and conformational dynamics.
Figure 1. Computer aided drug design in the development of PROTACs. (Li K, et al., 2023)
Our Services
CD ComputaBio offers a comprehensive suite of services to support PROTAC design and development, ensuring the creation of highly effective and selective molecules.
PROTAC Linker Design and Optimization
The linker is a critical component of PROTACs, influencing their stability, flexibility, and overall efficacy. This service focuses on designing and optimizing linkers to ensure optimal spatial orientation and binding between the target protein and E3 ligase. Computational tools are employed to evaluate linker length, chemistry, and conformational dynamics, enabling the development of PROTACs with improved pharmacokinetic properties.
E3 Ligase Ligand Screening Service
E3 ligases are essential for the ubiquitination and degradation of target proteins. This service involves the computational screening and optimization of E3 ligase ligands to enhance their binding affinity and specificity. By leveraging structure-based drug design and virtual screening techniques, the most suitable E3 ligase ligands are identified, ensuring efficient recruitment and degradation of target proteins.
Target Based Drug Design Services
PROTAC molecules are designed to induce specific degradation of target proteins, and clear and appropriate target selection is the key starting point of this process. Through target-based drug design services, we can use advanced technical means to deeply study the structure and function of target proteins and accurately construct PROTAC molecules that are compatible with them. Our target-based design services include:
- Single-Target Drug Design Services
- Multiple Target Drug Design Services
Advanced PROTAC Design Method
- Molecular Docking
- Molecular Dynamics Simulation
- Virtual Screening
- Structure-based Drug Design
Advantages
Advanced Computational Tools
Molecular modeling, molecular dynamics simulations, and AI-driven algorithms are utilized to ensure precise and efficient PROTAC design.
Expert Team
A team of computational biologists, chemists, and drug design specialists provides unparalleled expertise in PROTAC development.
Customized Solutions
Tailored approaches are designed to meet the unique requirements of each project, from initial design to final optimization.
CD ComputaBio's PROTAC design and development services empower researchers and pharmaceutical companies to harness the potential of targeted protein degradation. With a focus on linker optimization and E3 ligase ligand screening, these services enable the development of highly effective PROTAC molecules. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Tunjic T M, et al. Computer aided drug design in the development of proteolysis targeting chimeras. Computational and Structural Biotechnology Journal. Computational and Structural Biotechnology Journal, 2023, 13: 1259784.
* For Research Use Only.
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