Pioneering the Future of Drug Development with Modeling and Simulation

Pioneering the Future of Drug Development with Modeling and Simulation

In this thorough exploration, we highlight the capabilities of modeling and simulation in drug development by providing an overview, use cases and examples. In addition, you will learn about the industry’s preferred tool: COMSOL Multiphysics. Read on to discover how simulation has turbocharged the development of pharmaceuticals.

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With a history dating back to ancient Egypt, medicine has seen remarkable advancements over the centuries. However, it wasn’t until the 19th century that significant progress was made in pharmaceutical production.

Today, the pharmaceutical industry is marked by the widespread adoption of simulation in various processes, particularly in drug development. In this comprehensive exploration, we delve into the multifaceted benefits of multiphysics simulation, with a keen focus on safety and accuracy, cost and time efficiencies, and regulatory challenges.

As we navigate the intricate landscape of pharmaceutical development, it is becoming evident that use of simulation is not confined to specific manufacturing stages but is actually a pervasive force across the entire industry. The benefits extend beyond mere efficiency gains; use of simulation also fosters a culture of innovation, risk mitigation, and strategic decision-making.

Why use simulation in drug development?

 1. Efficiency, safety, and accuracy in the tableting process

Accuracy in drug formulation and reliability in predicting outcomes are pivotal for successful drug development. The insights gained from simulation, whether in the compaction of pharmaceutical powders or the mixing of components in biopharmaceutical processes, contribute to a more accurate understanding of material behavior.

The aim of the compaction process is to yield tablets with a uniform drug content, as disparity of drug content among doses could lead to inconsistent therapeutic effects and compromise patient safety. To simulate the compaction process of pharmaceutical powders, where the material properties depend on the powder density, the Capped Drucker–Prager model is typically used. (See Figure1.)

Pharmaceutical Tableting Process
Figure 1: Pharmaceutical Tableting Process

This model allows for the meticulous examination of stress, strain, and density distributions during pharmaceutical tableting.

By examining the von Mises stress distribution and volumetric plastic strain during compaction, researchers can gain critical insights into material behavior, allowing for the optimization of formulations for maximum safety and efficacy. This precision not only enhances the efficiency of drug development but also addresses the critical safety concerns.

The von Mises stress at the end of the compaction process.
Figure 2: The von Mises stress at the end of the compaction process.

In biopharmaceutical processes, such as the production of lipid nanoparticles for mRNA vaccines, simulation aids in fine-tuning mixing parameters, which are crucial for product efficacy. The recent prominence of mRNA vaccines, especially in combating global health challenges, has pointed out the need for efficient production processes.  

Veryst Engineering, an engineering consulting firm, has demonstrated the power of simulation in the design process for lipid nanoparticles (“LNPs”) used in mRNA vaccines. By comparing different microfluidic device designs, researchers can optimize the mixing process, a critical factor in LNP and mRNA vaccine production. The reliability of these simulations ensures that potential challenges and risks are identified and mitigated early in the development stages. Moreover, simulation-guided design reduces the need for iterative experiments, saving valuable time, and minimizing costs in the vaccine development process. 


“Simulations can help tune the design parameters to optimize performance prior to fabrication and testing,”  

says Matthew Hancock, a partner at Veryst Engineering, in his keynote presentation.

2. Regulatory Endorsement of Modeling and Simulation

To counter challenges in drug development such as first-in-human dosing, safety and efficacy, linking biomarkers to outcomes, and optimizing trial design, the FDA established the Critical Path Initiative (“CPI”) in 2004, aiming to promote the use of advanced predictive tools such as modeling and simulation in drug development. Since then, the use of modeling and simulation has rapidly grown in the pharmaceutical industry. 

Ten years later, in March of 2015, FDA scientists published a review on the impact of CPI, in which they adamantly prescribed the use of modeling and simulation in drug development. The review states:  


“The US FDA has communicated the need for innovation in clinical evaluation to enhance medical-product development as part of its strategic plan for regulatory science. Modeling and simulation are among the enabling approaches to accomplish the envisioned efficiency and effectiveness in drug development.” 


 FDA Report, 2015 

In that same year, a survey conducted by the International Consortium for Innovation and Quality in Pharmaceutical Development, revealed that more than 95% of leading pharmaceutical companies that participated in the survey used modeling and simulation in one or more drug development stages.  

Commitment to accuracy and reliability translates into safer drug development practices, meeting the highest standards set by regulatory bodies such as the FDA. As the pharmaceutical industry grapples with the complexities of ensuring both efficacy and safety, simulation emerges as a key tool in achieving these dual objectives.

3. The Interplay of Cost and Time Efficiency

One of the most significant pain points in the pharmaceutical industry is the exorbitant cost and amount of time associated with drug development. According to the Association of the British Pharmaceutical Industry, the average cost of developing a successful drug can exceed  EUR 2 billion over a 10-year period.  

Thus, simulation has proven to be a powerful tool in addressing these challenges. By providing researchers and professionals with a virtual platform to iterate, analyze, and optimize processes, simulation significantly reduces the need for costly and time-consuming experimental iterations. 

In 2017, Scott Gottlieb, former FDA commissioner, emphasized the need for a more cost-effective and efficient drug development process during his speech at the Regulatory Affairs Professional Society. 


“The cost of drug development is growing enormously, as well as the costs of the new medicines. We need to do something now, to make the entire process less costly and more efficient.” 

 – Scott Gottlieb, 2017 Regulatory Affairs Professional Society speech 

Simulation plays a pivotal role in this scenario by facilitating the evaluation of clinical information, determination of dosage safety and efficacy, selection of optimal dosages, estimation of sample sizes for trials, and assessment of endpoint reliability. Scott Gottlieb’s insights underscore the critical role simulation plays in addressing regulatory concerns and streamlining the drug approval process.

Why use COMSOL Multiphysics for drug development?

So far, we have emphasized the importance of modeling and simulation in drug development, highlighting their critical roles in ensuring safety, efficacy, accuracy, regulatory compliance, and cost-effectiveness.  

Next, we explore the pharmaceutical industry’s preferred software: COMSOL Multiphysics. To show you why, we provide an overview and go over some testimonials from leading manufacturers in the industry.

1. Optimizing Biopharmaceutical Processes

Simulation has emerged as a powerful tool for advancing the design and performance of biopharmaceuticals. Researchers can model various stages of production processes, including mixing and self-assembly, clarification, purification, and finishing.

Chemical reactor model with flow streamlines and concentration isosurfaces for one of the reactants and the product species. Two species enter the reactor from different inlets and then undergo a reaction in a catalytic porous bed placed downstream from an injection needle in the reactor.
Figure 3: Chemical reactor model with flow streamlines and concentration isosurfaces for one of the reactants and the product species. Two species enter the reactor from different inlets and then undergo a reaction in a catalytic porous bed placed downstream from an injection needle in the reactor.

Above all, COMSOL Multiphysics is proving to be indispensable for enhancing the design and efficiency of biopharmaceutical processes. It facilitates in-depth analysis at various stages of production, clarification, purification, and finishing. Examples include studying reaction mechanisms and kinetics in mixers, visualizing flow and reactions in catalytic porous beds, and simulating dielectrophoretic particle separation. 

Notably, the software’s versatility extends to investigating high-performance liquid chromatography and freeze-drying processes, offering comprehensive insights for advancing biopharmaceutical development. 

2.The Model Gallery in COMSOL Multiphysics

A closer examination of the Model Gallery in COMSOL Multiphysics reveals examples of simulating reactions in mixers, dielectrophoretic particle separation, liquid chromatography, and freeze drying. These simulations provide a detailed understanding of the intricacies involved in each stage of biopharmaceutical production, contributing to enhanced efficiency and innovation. At the end of this text, we shall list a few pharmaceutical models that are worth exploring.

3. Simulation Apps in Biopharma Development

Pablo Rolandi discusses ETHOSS, a model used to study vial sterilization processes.
From the video: Pablo Rolandi discusses ETHOSS, a model used to study vial sterilization processes.

COMSOL Multiphysics stand-alone simulation apps are focused tools within the software, providing simplified interfaces for specific applications, making complex simulations accessible to non-experts for efficient engineering and research tasks across departments.
Pablo Rolandi from Amgen has presented a paradigm shift in drug development through the development and deployment of modeling apps. These applications, created using COMSOL Multiphysics software, address challenges in drug manufacturing across various domains. From agitated dryer filters to ethylene oxide sterilization, chromatography, and combination product applications, Rolandi’s examples demonstrate how simulation can transcend traditional boundaries, fostering innovation and efficiency in the biopharmaceutical industry.
Read more about that here.

4. Pulmonary Drug Delivery

The biggest challenge with pulmonary drug delivery (defined as medication which can be inhaled through the lungs) is that the range of droplet sizes which are effective is small. At Philips Research Laboratories, researchers have figured out a way to address this obstacle. By building a model in COMSOL Multiphysics, they were able to visualize the complete pathway from piezo resonances to pressure waves, up to the dynamics of individual droplet formations.


The pharmaceutical industry is undergoing a transformation through the ever-expanding use of simulation. From optimizing tableting processes to addressing regulatory challenges and enhancing biopharmaceutical design, simulation has proven to be a valuable tool for researchers and professionals. The benefits of cost and time efficiency, accuracy, reliability, and safety make simulation a cornerstone in the quest for the development of more innovative and life-saving medications.

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