(719) Multi-scale computational chemistry for drug product formulation & development

A key challenge in commercializing new drug products is the transition from early-stage discovery in the laboratory to scaling up in the engineering stage. This is primarily because of the interdependency of various components in a formulation such as solubility, hydrophobicity, phase-interaction, stability, etc.
A standard drug product development program can be slowed down until the right choice of an optimum combination can be found. This requires expensive and time-consuming experimentation to screen a large set of candidates.

In this event, we will present computational solutions to these challenges. We will discuss several workflows to evaluate these behaviors such as
• Partitioning of chemicals in emulsions
• Protein formulations, aggregation & stability
• Phase-behavior& micro-emulsion propensity calculations
These are applied in the following use cases
1. Vaccine stability and shelf-life
2. Medical nutrition
3. Lyophilization

We will demonstrate how these methods and tools can ease the pain of transitioning from early-stage discovery to scale-up stage. We will show cases where it has led to significant time & cost savings through reduced trial and error and higher confidence during the following scale-up stage.

References
https://plm.sw.siemens.com/en-US/simcenter/fluids-thermal-simulation/culgi/
Computational solutions for thermodynamic and rheological properties