Quantitative Structure-Activity Relationship (QSAR) Modeling



Drug Discovery Services

  • Experienced and qualified scientists functioning as project managers or study director
  • Independent quality unit assuring regulatory compliance
  • Methods validated per ICH GLP/GMP guidelines
  • Rigorous sample tracking and handling procedures to prevent mistakes
  • Controlled laboratory environment to prevent a whole new level of success

Quantitative Structure-Activity Relationship (QSAR) Modeling


QSAR method explains the mathematical relation between molecular structure and chemical properties utilizing multiple molecular descriptors. It was established based on the correlation between various biological activities features (including rate/inhibition constants, binding affinities, etc.) and some specific structural characteristics (such as lipophilicity, electronic, steric and polarizability) through QSAR models.

Fig.1 A picture of three-dimensional quantitative structure-activity relationship. (Jensen, L. H.; et al. 2006)Fig.1 A picture of three-dimensional quantitative structure-activity relationship.
(Jensen, L. H.; et al. 2006)

Application of QSAR Modeling in Drug Design

  • Binding site matching.
  • Binding site simulation: Introduce the virtual molecules into the binding site.
  • Binding mode comparison: Find the pair of ligand-receptor with the lowest binding energy after comparing all possible binding modes.

Our Services of QSAR Modeling

  • We can establish an appropriate quantitative relationship between the structural/property descriptors of a compound and its biological activity based on high-quality of initial compounds.
  • We are capable of creating a QSAR model on the basis of correct choice of descriptors and reported activities.
  • Our teams offer reliable prediction of the bioactivity of the new compound and analyze the mechanism of action based on the convincing structural data.
  • We have successfully applied QSAR in the estimation of water solubility, logP and so on to optimize the lead compounds.
  • Our experts help to support your follow-up ADME or tox prediction with the QSAR models.

Our Capabilities And Advantages of QSAR Modeling Services

  1. At BOC Sciences, we have continuously updated our descriptors and algorithms, aiming to delivering high-quality QSAR modeling services.
  2. Our QSAR models are optimized and validated periodically through in vitro and in vivo assays that allow for accurate prediction of physicochemical properties of a given compound.


  • Jensen, L. H.; et al.A three-dimensional quantitative structure-activity relationship study of the inhibition of the ATPase activity and the strand passing catalytic activity of topoisomerase IIalpha by substituted purine analogs. Molecular Pharmacology. 2006, 70(5): 1503-1513.

※ It should be noted that our service is only used for research.

Online Inquiry

Verification code