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.

Why BioNome?

  • 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.
  • BioNome can create a service plan that is tailored to your specific scientific research requirements.
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