Advances in cancer targeting are helping scientists learn more about the drivers that lead to the growth of many types of cancer. Neurotrophic tyrosine receptor kinase (NTRK) gene fusions are potential targets for cancer therapy and can be found in more than 25 different types of cancers. the NTRK gene family contains three members, NTRK1, NTRK2 and NTRK3, which produce the TRKA, TRKB and TRKC proteins, respectively. rearrangements of the NTRK gene can result in the fusion of two genes together and NTRK fusion-positive tumors have been identified in a wide range of solid tumor types, including breast, cholangiocarcinoma, colorectal, gynecologic, neuroendocrine, non-small cell lung, salivary gland, pancreatic, sarcoma, and thyroid cancers. Now, CD ComputaBio offers professional NTRK targeting services to meet your research needs.
Our Services
- QSAR Service
Mathematical models are used to describe the relationship between the structure of a molecule and a certain biological activity of the molecule. The basic assumption is that the molecular structure of a compound contains information that determines its physical, chemical and biological properties, which in turn determine the biological activity of the compound. In turn, there should be some correlation between the data on the molecular structure properties of a compound and its biological activity. Our QSAR solutions will include:
The 2D-QSAR method we use is a drug design method that models the relationship between chemical structure and physiological activity by regression analysis of the physiological activity of a molecule using the overall structural properties of the molecule as parameters.
3D-QSAR requires the 3D structure of a given set of small molecules with known activity (training set). The interrelated spatial fields (shapes of molecules) and electrostatic fields are studied by partial least squares regression (PLS).
- Molecular Docking
Our structural preparation before docking includes receptor structures and small molecule compounds (libraries); molecular docking calculations include conformation search and scoring evaluation; result analysis services include docking conformation selection, binding mode analysis, scoring and force analysis, etc. Our molecular docking services mainly focus on the following two aspects:
- Binding Mode Prediction
Study the interaction of active small molecules with NTRK to understand their mechanism of action.
- High Throughput Virtual Screening
Quickly find potentially active small molecule inhibitors of NTRK from chemical databases.
Our Capabilities
CD ComputaBio has extensive expertise and extensive experience in research on target computing. We have built a comprehensive and complex computational biology platform. Our mission is to provide reliable and high-quality services, providing strong support to our clients in target calculation and evaluation.
Our Quantum Chemistry Strategies Targeting NTRK
Quantum chemistry is an indispensable tool in drug design. High-throughput computer screening of small molecule drug combinations can significantly reduce the time required for compound discovery and optimization. Our quantum chemical computing services include:
- QM/MM Simulation
High-precision QM/MM calculation is a multi-scale calculation method for studying ligand binding. Modeling time can be greatly reduced by characterizing proteins and solvents using quantum chemistry representing ligands combined with molecular mechanics.
- Density Functional Theory Calculation
The essence of density functional theory is to convert wave function into electron density function as the basic unit of research. Our density functional service can simplify the calculation process of NTRK target research.
Project Sample
Our computational biology team has extensive experience in the research of NTRK targets. The following is a small snapshot of our research process for reference only. For details, please feel free to consult our professional team.
Reference
- Ragno, R. www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices—the Py-CoMFA web application as tool to build models from pre-aligned datasets. J Comput Aided Mol Des. 2019. 33, 855–864.
* For Research Use Only.
