QSPR and QSAR modeling

Quantitative structure-activity relationship/property relationship(QSAR/QSPR) are ligand-based modeling methods in which a property of a small molecule can be predicted by an algorithm that mathematically relates various chemical properties of said molecule to the property of interest. This is accomplished by training the algorithm from a data-set of small molecules for which we already have experimental information on the property of interest. The BCL has many tools designed to assist in building databases and training algorithms for developing QSAR/QSPR models.