Mathematical and computational modeling of nano-engineered drug delivery systems

While the advent of nano-engineered drug delivery systems (DDSs) has revived hopes for better management of a wide range of pathologies, critical appraisal of the field has shown that further improvement of nanomedicine demands a paradigmatic shift in design and development approaches currently employed by drug developers. In this review, we portray various theoretical modeling frameworks as influential tools to furnish future design and development of DDSs. The rational design of nanomedicines should be premised on taking into account the sui generis nature of DDSs within a multiplex biological milieu in vivo. Technical limitations, however, remain a bottleneck to the faithful reconstruction of such biomimetic models. Computational and mathematical modeling tools have shown potential as a promising technique to broaden the horizon of nanomedicine by addressing blind spots of current empirical models. Through integration with modern imaging and microfluidic technologies, in silico modeling is expected to expedite the clinical translation of nanomedicine.