Expertise

Having worked in pharmaceutical research for over 25 years, David Livingstone, the principal of ChemQuest, has expertise in all areas of Computer aided molecular design (CAMD). Here he highlights some particular aspects.

A physical organic chemist by training, my Ph.D. research was in drug design, the measurement by NMR of substituent constants of charge-transfer complexes for QSAR. Following my Ph.D. I worked for Wellcome and SmithKline Beecham. At Wellcome I was involved with the search for compounds which would increase the ability of blood to deliver oxygen to the tissues and latterly in computational chemistry and QSAR. Key areas were:

Measurement of haemoglobin oxygen dissociation curves in haemoglobin solution, red cell ghosts, red cells and whole blood.
Determination of compound uptake into red cells, compound binding to red cell membranes and plasma binding.
The effect of compounds on the storage life of whole blood - leading to patents on their application in blood stoarge.
I set up the Wellcome logP measurement system and in my lab we also measured pKa and protein binding.
Ours was one of the first groups to routinely use computational chemistry to characterise molecules for QSAR and, to take advantage of this, I introduced the use of a range of multivariate statistical and mathematical methods (see books and papers).

At SmithKline Beecham I was responsible for the management of a group of computational chemists and became a worldwide consultant for QSAR. One of my Ph.D. students developed a novel regression method called continuum regression and another created a prediction model for the mutagenicity of diverse molecules.

Since leaving SmithKline and setting up as a consultant I have continued to develop CAD methods, such as neural networks and other AI techniques. My position as visiting professor at the Centre for Molecular Design and my network of international contacts ensures that I remain at the forefront of this technology.