The impact of physics-based molecular modeling and simulation on formulation is expanding rapidly with advancement of computer hardware and software algorithms. Cloud-based solutions enable individuals to access the world’s most powerful processors with just an internet connection. Machine learning algorithms continue to be leveraged towards improving the accuracy of our models and to guide high throughput simulation studies towards targeted properties. Despite this progress, one can argue that physics-based simulation is an underutilized technique, in large part due to slow adoption by non-experts. The purpose of this talk is to inform our audience of the accessibility of simulation and empower them to take the first steps towards interrogating their research questions with simulation, with specific emphasis on solubilization. We do this by example, describing two case studies which apply physics-based molecular simulation to gain insight into two different approaches that have direct implications on solubilizing poorly soluble APIs.
Learning Objectives:
Explain how physics-based simulation can provide insight into formulation development.
Begin to understand how to design physics-based simulation experiments in order to probe their unique research problems.
Provide a molecular-level description of two techniques for solubilizing compounds with poor water solubility.
