RET is an acronym for "rearrangement during transfection" because the DNA sequence of this gene was originally found to be rearranged in the 3T3 fibroblast cell line after transfection with DNA taken from human lymphoma cells. At least 26 disease-causing mutations in the RET gene have been identified. Point mutations in activating RET can lead to a hereditary cancer syndrome called multiple endocrine neoplasia type 2 (MEN 2). The location of point mutations is highly correlated with disease phenotype. While older multikinase inhibitors such as cabozantinib or vandetanib have shown modest efficacy in targeting RET-driven malignancies, newer selective inhibitors remain in urgent need of discovery. Now, CD ComputaBio offers professional RET targeting services to meet your research needs.
Our Services
- RET Inhibitor Design
Based on the similarity with RET natural ligands, we provide professional RET inhibitor design services. In addition to small molecule inhibitors, we also provide peptide inhibitors and protein inhibitors design and optimization services. You can choose according to your research needs. Our inhibitor design approach includes:
- Structure-based Inhibitor Design
Structure-based drug design must isolate the drug target protein in sufficient quantity and purity for crystallization, combining 3D structural information of the protein with computational methods that allow the analysis of ligand-receptor interaction patterns at the atomic level.
- Fragment-based Inhibitor Design
The fragment-based inhibitor design we provide mainly includes pharmacophore model and quantitative structure-activity relationship model (QSAR).
- Binding Mode Prediction
Binding Mode Prediction Study the interaction of active small molecule inhibitors with RET targets and understand their mechanism of action. For binding mode prediction, we need to examine the reproducibility of the combined conformations of the docking software (methods), i.e. re-dock or self-dock.
- Target Prediction Service
Specific computational methods are used to predict potential targets or pharmacological effects of compounds, including directional docking-based methods and molecular fingerprint-based similarity calculation methods.
Our Capabilities
Our RET targeting service is based on computational biology and computational chemistry, combined with quantum chemistry, protein crystallography and protein dynamics research, to provide you with professional target computing services. It is our responsibility to meet your targeting service needs.
Our Molecular Simulation Strategies Targeting RET
- RET-Small Inhibitor Molecular Simulation Strategies
| Step |
Details |
| Initial Conformation Determination |
The first step in a molecular dynamic simulation is to determine the initial configuration. Determine the initial structure of proteins and small molecules. |
| Equilibrium Phase |
Molecules identified in the previous step form an equilibrium phase whose configuration, temperature, and other parameters are monitored as the equilibrium phase is constructed. |
| Production Phase |
After entering the production phase, the molecules and atoms in the system begin to move at their initial speed. |
| Results Calulation |
Calculate system stability, binding free energy, hydrogen bonding and other parameters. |
- RET-Small Protein Inhibitor Molecular Simulation Strategies
Understanding and studying protein-protein molecular simulation is an important research content in life sciences. Drug molecules used to treat diseases often modulate or block protein-protein interactions, so protein-protein interaction sites also represent an important class of drug targets.
Project Sample
Our computational biology team has extensive experience in the research of RET 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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