Bringing a new medicine to market is a lot like creating a new dish in a restaurant: each step needs careful planning, creativity, and teamwork. This post explains how scientists use artificial intelligence and simulations to make drug development safer and faster by finding and understanding impurities that can arise along the way.

The Journey from Lab to Pharmacy

When we think about new medicines, we often picture scientists discovering a breakthrough molecule in a lab. But getting a drug from discovery to the pharmacy shelf is a long and complex journey. This process, which can take more than a decade and involve thousands of scientists, is surprisingly similar to a chef creating a new dish. First, you find the right ingredients. Then, you experiment with preparation methods to make sure the final result is delicious and satisfying. Next, you arrange the food attractively on the plate so it looks enticing. Finally, you figure out how to quickly cook and serve hundreds of meals in one evening so all the guests are happy.

Cooking Up a Cure

In pharmaceuticals, drug discovery is like searching for the best ingredients: scientists look for promising molecules that could become medicines. Drug development is similar to perfecting the recipe: testing and refining how to turn those molecules into safe and effective drugs. Pharmaceutical development is about figuring out how to deliver the medicine to patients, for example as pills, drops, or powders, so it works as it should. Production is scaling up the process and making sure the medicine can be manufactured in large quantities, reliably and safely, just like serving many guests in a busy restaurant.

The Challenge of Impurities

Just as unexpected flavors or burnt bits can appear in cooking, surprises can happen during drug development. These are called impurities: byproducts that form during the chemical “cooking” process. Some impurities are harmless, but others can affect the safety or quality of a medicine. Identifying and understanding these impurities is essential to make sure drugs are safe for patients and remain stable over time.

Cracking the Puzzle: Tandem Mass Spectrometry

However, figuring out the chemical structure of impurities is a slow and demanding process. Chemists use advanced instruments to analyze samples, but interpreting the results can take hours or even days. One of the most important tools for this job is tandem mass spectrometry. Imagine having a complex mixture and wanting to know exactly what’s inside. Tandem mass spectrometry breaks molecules into smaller pieces and measures their weights. By analyzing the pattern of fragments, chemists can piece together the structure of unknown impurities, like solving a puzzle with clues from each broken piece. While powerful, making sense of these results requires skill and time.

AI to the Rescue

During my postdoc at Boehringer Ingelheim, I worked on making this process easier by developing a tool that uses artificial intelligence to suggest molecular structures from these measurements. What sets our approach apart is the use of large amounts of simulated data, which allows the computer to learn much more detailed information than before. We also included the valuable expertise of chemists, giving the model important hints to improve its predictions.

Feel free to check out our publication on Digital Discovery for more details!

Looking Ahead

By combining human expertise with advanced AI, we’re making it easier to spot and understand impurities early in drug development. This not only helps keep medicines safe but also speeds up production and reduces costs. As these technologies continue to evolve, they promise to make drug development more efficient and reliable.

Disclaimer (not sure who else needs this beyond lawyers): this post is exclusively my personal perspective and is not endorsed nor sponsored by Boehringer Ingelheim in full or in part.