AI Revolutionizes Route Planning for Speedier Drug Creation

The complexity of small-molecule drugs is on the rise, posing significant challenges for timely investigational new drug (IND) applications. This growing complexity stems from various factors, such as attempts to make treatments more effective, minimizing side effects, targeting novel modes of action, and enhancing target specificity. As a result, drug developers are grappling with longer synthetic pathways than ever before. In 2006, the average number of steps in synthesis was eight; today it often exceeds 20. 
 
The elongated synthetic routes introduce additional hurdles for chemists striving to meet the demands of an active pharmaceutical ingredient (API) manufacturing process that must ensure high productivity along with quality and reproducibility. Moreover, these increased process steps place enormous strain on supply chains tasked with providing necessary raw materials and intermediates. 
 
Extended timelines become a significant issue for drug developers due to these longer synthetic routes. They prolong the development and optimization stages of small-molecule drugs prior to IND application readiness. Any obstacles encountered during pre-IND can have amplified impacts, escalating R&D costs, delaying potential market entry timescales for treatment options, and ultimately postponing patient access to final products. 
 
Route scouting is where these issues can be tackled head-on; this vital part in API synthesis aims at identifying the most efficient synthetic pathways while evaluating multiple possible routes towards determining the optimal approach, considering several objectives: 
 
Addressing these challenges calls upon sophisticated solutions, particularly as complex small-molecule trends are predicted to not only persist but evolve further. Herein lies the advantage of AI tools capable of automating parts of route scouting over traditional retrosynthetic analysis alone. Computer-assisted synthesis planning tools leverage predictive and analytical cheminformatics in order to identify the most efficient synthesis paths using vast data sets that allow comparison between different routes automatically. 
 
AI-enabled approaches offer wide-ranging benefits, including expedited exploration processes for pathway identification, non-intuitive solutions, saving time and cost, and enhanced decision-making capabilities powered by the ability to rapidly evaluate numerous far more quickly than human experts could using available supporting conclusion systems through retrosynthetic analysis, data mining, machine learning, molecular simulations, and modeling multi-objective optimization continuous learning. 
 
At Lonza Small Molecules, AI-enabled route scouting occurs over three distinct phases. Initially, innovative and efficient routes are prioritized; secondly, sourcing intelligence is consolidated to provide clients insight on top priority routes from phase one. Lastly, in phase three, R&D confirms the efficacy performance of client-nominated processes that move into laboratory stages. 
 
Despite the wealth of insights provided by AI, human collaboration remains critical for practical application during later route scouting stages. An effective team ensures selected routes are not only efficient but also safe and viable for large-scale production. 
 
Real-world experience is crucial to ensuring that the automation provided by the AI technology is practically applicable. At Lonza Small Molecules, this involves leveraging decades-worth supply chain information alongside informatics expertise, allowing a deep understanding of actual costs sourcing starting materials and intermediates. 
 
When AI-enabled route scouting is combined with an experienced team and extensive commercial supply chain knowledge, it's possible to avoid many pitfalls companies encounter when pursuing potential routes. With its cohesive approach, Lonza is able to proactively plan robust commercially effective manufacturing processes, resulting in costly changes and delays that can be avoided, which allows clients' projects to move quickly through design development, bringing therapies patients need at speed.