How did you get interested in Medicinal Chemistry?
My academic supervisors, Gábor Náray-Szabó in Budapest and Graham Richards in Oxford, were among the pioneers of the application of computational tools in drug design. Although this field was much narrower in the late 80s when I started my career, it was exciting and exotic enough to be appealing for someone, who has more affinity toward theoretical work than skill to do practical chemistry.
Where and when did you obtain your PhD diploma?
I obtained my PhD from the Eötvös University in Budapest, in 1989. I worked on approximate computational schemes for evaluating molecular electrostatic interactions. The project included the development of methods for electrostatic potential calculations by semiempiricial quantum chemistry.
Where did you have your postdoc position?
I was a postdoc with Graham Richards at Oxford University, UK and with Jean-Louis Rivail at the University of Nancy, France.
Where are you currently working and what is your current position?
I work in the Medicinal Chemistry Research group at the Research Centre for Natural Sciences in Budapest. I also have a position at the Institute of Biophysics and Radiation Biology of the Semmelweis University in Budapest.
What are your current research interests?
I admire the power of molecular dynamics-based methods to describe a wide range of phenomena. I am involved in the computation of the free energy profile of biochemical reactions, and the binding of covalent and non-covalent inhibitors. I am also interested in the MD based interpretation of single molecule experiments performed by Atomic Force Microscope and laser tweezers.
How would you explain what your research area is to non-scientists?
My research is directed toward the exploration of the atomic details of various phenomena including biochemical processes and drug actions.
What do you like best about your work?
I enjoy very much when computational results contribute to the understanding of experimental observations. In my field, explorations of atomic motions in reaction mechanisms and in single molecular experiments are good examples.
It is particularly gratifying when a computation-based prediction is validated by experiments. I had such experience with structure-based virtual screening and molecular dynamics-based affinity predictions.
What kind of tasks does your work involve?
I do computations to support early phase drug discovery efforts. From time to time I participate in method development that includes the derivation of mathematical formulas and their coding.
What kind of skills does your work require?
As a part of a team working in the complex field of drug discovery, it is essential to have an overview of the whole process and to be able to effectively communicate with people working in not very closely related fields.
What do you consider your greatest achievement in your scientific career?
On one hand, I was very much satisfied when I was able to publish a work alone, meaning that I could accomplish the task of designing and realizing an idea. On the other hand, I enjoyed very much when, as a member of a diverse team, I could contribute to achieving milestones in drug discovery projects.
Which of your papers are you most proud of and why?
I like my early paper on a method deriving atomic charges that efficiently describes the electrostatic interactions of molecules. These charges are theoretically well-founded alternatives to electrostatic potential derives charges.
I believe that our series of papers on the thermodynamic background of hit and lead optimization contributed to the efficiency of drug discovery.
