Informatics Services - QSAR and QSPR

Informatics Services for the Prediction of Activities and Properties from Molecular Structure.

Molecular informatics techniques are used to build and apply Quantitative Structure Activity Relationships (QSAR) and Quantitative Structure Property Relationships (QSPR). These models, which relate molecular structure to activities and properties, can be used to predict the values which might be expected for a molecule which has not been measured. The QSAR / QSPR model is built from molecular descriptors which are used to describe a structure through logical and numerical parameters and a mathematical procedure is then applied to generate an equation relating these to the property or activity of interest.

QSAR and QSPR offerings available from Intertek include:

• Molecular Library Enumeration - creation of in silico molecular libraries built from core fragments plus substituent groups.
• Molecular Descriptor Generation - we have access to multiple software packages which can be used to generate in excess of 1500 different molecular descriptors.
• Model Building - creation of a model using one of a number of mathematical methods (e.g. multiple regression, neural networks) using a training set of molecules.
  
• Model Validation - validation, using a test set of molecules not used to build the model, including looking into its predictability.
  
• Model Application - predictive application to a structure with unknown properties that is within the domain of applicability of the model.
  

Contact us to see how Intertek can help your organization with Informatics Services - QSAR and QSPR.