Theoretical pharmacology is a relatively new and rapidly expanding field of research activity in which many of the techniques of computational chemistry, in particular computational quantum chemistry and the method of molecular mechanics, are proving to be of great value. Theoretical pharmacologists aim at rationalizing the relation between the activity of a particular drug, as observed experimentally, and its structural features as derived from computer experiments. They aim to find structure—activity relations. Furthermore, on the basis of the structure of a given organic molecule, the theoretical pharmacologist aims at predicting the biological activity of new drugs that are of the same general type as existing drugs. More ambitiously, it aims to predict entirely new classes of drugs, tailor-made for specific purposes.

In the 1st domain, SOPs are being developed including validations, new techniques and instruments are being implemented and novel forensic topics explored. The lab also performs extensive forensic analyses at the request of the Ministry of Justice. In the 2nd domain, the lab focuses on drug discovery, starting from bioactive substances (toxins) present in microorganisms, plants and animals. Xenobiotics are characterized and structure-function studies undertaken, using a wide platform of techniques. Pre-clinical testing of lead compounds using electrophysiology, and delivery of diagnostic tools forms part of the service.