Quantitative Structure Activity Relationships

We are currently using various machine learning techniques and statistical methods 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) for the prediction of…

• various toxicological endpoints

• the kinetics of certain aspects of CYP-mediated metabolism

• regioselectivity in specific enzyme-mediated reactions

• binding feasibility for specified classes of ligands and enzymes