The quantitative structure-activity relationship (QSAR) models describe the relationship between molecular structure 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, and these physical and chemical properties further determine the biological activity of the compound. Furthermore, the molecular structure property data of the compound and its biological activity should also be related to some extent.
Figure 1. QSAR modeling.
Overall solutions
2D-QSAR method is a drug design method that uses the overall structural properties of the molecule as a parameter to perform regression analysis on the physiological activity of the molecule to establish a model of the relationship between the chemical structure and the physiological activity. Commonly used two-dimensional QSAR models include hansch method, free-wilson method, molecular connection method, etc. The most famous and widely used method is the hansch method.
Features
The research on two-dimensional QSAR focuses on two directions: the improvement of structural data and the optimization of statistical methods.
The structure data used in the traditional two-dimensional quantitative structure-activity relationship can often only reflect the properties of the whole molecule. By improving the structural parameters, the two-dimensional structure parameter becomes a development direction of the two-dimensional quantitative structure-activity relationship.
Introducing new statistical methods, such as genetic algorithms, artificial neural networks, partial least square regression, etc. and improving the predictive ability of QSAR models are the main development direction of 2D-QSAR.
| Project name |
2D-QSAR Service |
| Samples requirements |
Our 2D-QSAR service requires you to provide specific requirements. |
| Detection cycle |
Decide according to your needs. |
| Service including |
We provide you with raw data and analysis service. |
| Price |
Inquiry |
Our advantages
- Fast screening speed, good versatility (not limited by target structure).
- Comprehensive consideration including both water and solvation effects.
- Super high-performance computer.
- Compound database compliant with predefined filtering rules.
ComputaBio can offer you but not limited to:
ComputaBio' virtual screening service can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. Virtual screening technology service is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.
* It should be noted that our service is only used for research, not for clinical use.
