Epidermal growth factor receptor (EGFR) is a transmembrane glycoprotein that constitutes one of four members of the ErbB tyrosine kinase receptor family. Activation of EGFR results in autophosphorylation of receptor tyrosine kinases, which initiate a series of downstream signaling pathways involved in regulating cell proliferation, differentiation, and survival. EGFR is abnormally activated by multiple mechanisms, such as receptor overexpression, mutation, ligand-dependent receptor dimerization, ligand-independent activation, and has been implicated in the development of various human cancers. EGFR inhibition is one of the key targets of cancer chemotherapy. CD ComputaBio provides EGFR targeting services for clients to accelerate success in their research.
Our Services
- EGFR Target Analysis
Our team can use a variety of computing techniques to help you gain insight into EGFR target and offers biological verification, binding site identification, druggability assessment of protein sequence analysis, protein multiple sequences alignments, and selectivity analysis.
- Drug Design
Our services in drug design/redesign include the following cases:
- De novo drug design based on EGFR
- Drug re-design based on combinatorial chemistry
- Drug re-design based on the analysis of the active zone of EGFR
- Molecular Simulation and Dynamic
- Protein-ligand simulation and kinetic studies
CD ComputaBio provides simulating any docking complex which is a method to characterize EGFR-ligand binding and unbinding based on molecular simulations and dynamics (MD) by using AMBER, Gromacs, etc. Therefore, computer simulations and dynamic analyses are employed to simulate EGFR and drug candidates’ dynamical interaction.
- Umbrella sampling simulation and dynamics studies
For systems that change systematically, umbrella sampling can be applied. These simulations will be carried out with NAMD. CD ComputaBio provides the topology preparation, the unit cell definition, energy minimization and equilibration, and umbrella sampling simulation services, etc, for EGFR projects.
- Bi-phasic simulations and dynamics studies
It involves the process of constructing heterogeneous biphasic systems with the help of dynamics simulation studies and calculations.
- ADME/Tox Prediction of Drug Candidates
- For ADME/tox prediction of drug candidates targeted on EGFR, we utilize state-of-the-art computational-based in silico programs based on machine learning (random forest, k-nearest neighbour, support vector machine) and cutting-edge techniques and analytical platforms to predict these parameters directly from chemical structures.
Our Capabilities
EGFR-targeted services are implemented on our proprietary platform, built entirely by CD ComputaBio. The platform is based on GPU (Graphics Processing Units). With the latest advances in algorithms and hardware (using standard, inexpensive GPUs), we have the best performance/cost ratio of EGFR-targeted services. MD is a new technique that has been used in many drug discovery processes. CD ComputaBio improves MD usability by:
- Significantly increase simulation speed
- Improve results analysis
- New models allow MD for extremely big proteins
Our Target-centric Strategies for Target Profiling
- Find Other Proteins That Are Similar to EGFR Targets
Similar molecules tend to have similar properties, especially tending to bind the same ligands. In the context of drug development, this means that if a drug's known target shares structural similarities with EGFR that have been studied before, the latter may also be a target.
- Similar Proteins Might Be Targets
When information about drug targets is available, other targets can be identified by performing similarity searches. Based on structural knowledge of the target protein, similarity searches can be performed at different levels: sequence similarity, 3D similarity, or binding site similarity. The higher the similarity between the homologue and the original target, the higher the probability that the identified protein is the true target.
Project Sample
Our computational biology team has extensive experience in the research of EGFR targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.
* For Research Use Only.
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