Sinisa Vukovic

Research

The idea of personalized medicine is very attractive and promising. Considering that each person has slightly different proteins it seems surprising that one drug can work for so many people. My research interest is finding why differences on surfaces of proteins affect their druggability. This is done by testing each water molecule around a binding pocket for its energetic contribution. If water is to be displaced by a drug then that contribution must be compensated by the drug itself. The method used for this investigation is a statistical mechanical framework based on inhomogeneous fluid solvation theory (IFST). Once such contributions are determined one can rationally design molecules containing chemical groups that displace individual water molecules and offer even stronger compensations. The technique used for this part is Computer-aided Molecular Drug Design (CAMDD). The entire invesitgation can be performed for a slightly different protein, which leads to personalized drugs. We use both IFST and CAMDD to speed up the process of drug discovery conducted by our collaborators at the Medical Research Council Cancer Unit.