Quantitative Structure Activity/Property Relationships (QSAR/QSAPR)


The Session is an introduction to cheminformatics-in particular predicting properties of substances that are related to structure. Many commercial software packages contain the tools either in a stand-alone package (or using a spreadsheet) to determine correlation coefficients between experimentally known properties and structural properties. These quantitative relationships can then be used to predict properties for additional substances. The Laboratory consists of a QSPR investigation.


To view the lecture, please download the Adobe PDF of Quantitative Structure Activity/Property Relationships (QSAR/QSPR) - Lecture

Lab Exercises

To view the lab, please download the Adobe PDF of:
CAChe Version - Lab
Spartan Version -Lab
Chem3D Version -Lab
HyperChem Version -Lab (Currently Unavailable)
Spreadsheet Version -Lab

Back to Computing Spectroscopic an Thermochemical Properties. | Proceed to Transition States.