(43c) Recent Advances in the Molecular Modeling Foundation of Systems-Based Pharmaceutics

There are potentially significant benefits from the adoption of a systems-based approach to pharmaceutical science and engineering based on detailed mathematical first-principles models. However, the success of such an approach is predicated on the accurate description of the thermodynamic, kinetic and mechanical properties of the materials involved.

In this presentation, we review some recent advances in the description of the solid and fluid phases arising from work by the Molecular Systems Engineering group at Imperial College London. In particular, we review the state of the art for the ab initio prediction of crystal structure and polymorphism, and the prediction of vapour/liquid and liquid/solid phase equilibria using the SAFT-gamma group-contribution based equation of state. Significant progress has been achieved in all these areas over the last few years, but there are also significant challenges that still need to be addressed.