Our Vision

We envision a day when drugs will be designed, optimized and ultimately approved for clinical use in terms of their site of action, as much as drugs today are designed, optimized and approved based on their molecular mechanism of action. Complementary to in vivo and in vitro models used in drug discovery today, in silico models (such as cell-based molecular transport simulations we use in our experiments) can be applied to pharmaceutical discovery and development. Indeed, computer simulations of drug distribution in biological systems remain largely unexplored as a tool for screening drug candidates. Nevertheless, computers are becoming increasingly fast, reliable and inexpensive research tools. For drug design, we are exploring cell-based molecular transport simulations as a way to probe the role of microscopic drug transport as a determinant of drug. absorption, distribution, metabolism and excretion. Within virtual environments, cell-based molecular transport simulations make it possible to observe and manipulate the distribution of large numbers of drug candidates inside cells, in a manner that is practically impossible to perform experimentally. We are already exploring how cell-based molecular transport simulations can be used, for example, to analyze the most desirable physicochemical features of molecules targeting extracellular domains of cell surface receptors, imparting maximal tissue penetration while minimizing intracellular accumulation in non-target sites. Furthermore, by making modeling and simulation tools available for free and disseminating them via the internet, our ultimate aim is to help educate the next generation of pharmaceutical scientists and medicinal chemists throughout the world, as much as it is to facilitate the practical development of drugs against diseases neglected by the pharmaceutical industry, such as parasitic infections.