My main research areas are within medicinal and computational chemistry, as well as pharmaceutical sciences. My research activities cover a broad range of questions in drug design and discovery principles as well as basic understanding of biomolecular recognition, which starts from small ligands to macromolecular (aptamers, DNA) receptor binding processes. I employ various physics-based computational methods, including classical molecular dynamics as well as artificial intelligence such as random forest and artificial neutral networks for knowledge mining in the drug discovery projects.
In addition, I have a special interest in the modelling of cellular permeability and aqueous solubility of compounds that violates the traditional drug-likeness space, so called bRo5 space. The compounds in this space should be able to adapt their conformations to the environment (i.e. to behave as molecular chameleons) and change their molecular properties, e.g. polar surface area, to have both aqueous solubility and cell permeability. In these projects, many of the simulations require high performance computing facilities, and throughout the years I have gained significant experience working with supercomputers and utilizing them for addressing problems of interest.