Quantitative Structure Activity Relationships

We are currently using various statistical methods, such as principal component and partial least squares analyses, to derive relationships between molecular descriptors and chemical properties and toxicological endpoints of interest.

At the present time, work is ongoing on a number of projects based on the development and use of QSARS (Quantitative Structure Activity Relationships) and QSPRS (Quantitative Structure Property Relationships):

• prediction of the kinetics of certain aspects of CYP-mediated metabolism
• prediction of regioselectivity in specific enzyme-mediated reactions
• prediction of binding feasibility for specified classes of ligands and enzymes