Quantitative Structure Activity Relationship (QSAR)
The 2D-QSAR technique is a drug design approach that utilizes the molecule’s overall structural features as a parameter to execute regression analysis on the molecule’s physiological activity in order to construct a model that links the chemical structure to the physiological activity.
The structure data utilised in the standard two-dimensional quantitative structure-activity relationship can only represent the characteristics of the entire molecule. By enhancing the structural parameters, the 2D structures effectively dictates 2D QSAR (Qualitative Structure Activity Relationship) analysis.
3D-QSAR refers to the application of force field calculations, necessitates the three-dimensional structure of a given set of small molecules (training set) with known activities. Experimental data (based on ligand-protein crystallography) or molecular superposition software must be superimposed (aligned) over the training set.
- 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.
- The user can specify the required database for us to prepare.
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