Smart Formulation: AI-Driven Web Platform for Optimization and Stability Prediction of Compounded Pharmaceuticals
Artur Grigoryan1, Stefan Helfrich2, Valentin Lequeux1
1Fripharm®, Pharmacy Department, Groupe Hospitalier Centre Edouard Herriot, Hospices Civils de Lyon, 5, Place d'Arsonval, F-69437 Lyon, France.
Pharmaceuticals (Basel, Switzerland)
|August 28, 2025
Summary
Smart Formulation, an AI platform, predicts Beyond Use Dates (BUDs) for compounded medications. It helps pharmacists optimize drug stability by considering molecular, formulation, and environmental factors, improving patient care.
Area of Science:
- Computational pharmaceutics
- Artificial intelligence in drug formulation
- Predictive modeling for drug stability
Background:
- Compounded oral solid dosage forms require accurate Beyond Use Dates (BUDs).
- Current methods for determining BUDs can be time-consuming and costly.
- Optimizing extemporaneous preparation stability is crucial for patient safety.
Purpose of the Study:
- To develop an AI-based decision-support tool, Smart Formulation, for predicting BUDs.
- To integrate molecular, formulation, and environmental parameters for stability prediction.
- To assist pharmacists in optimizing the stability of compounded medications.
Main Methods:
- A tree ensemble regression model was trained on 55 experimental BUD values.
- Formulations were encoded with molecular descriptors, excipient composition, packaging, and storage conditions.
- The model was implemented using the KNIME platform for cheminformatics and machine learning integration.
Main Results:
- Excipient type, number, and environmental conditions significantly impact API stability.
- Lower LogP values and single excipients (e.g., cellulose, silica, sucrose, mannitol) correlated with greater stability.
- HPMC and lactose accelerated degradation; using two excipients often reduced BUDs.
Conclusions:
- Smart Formulation provides a valuable computational tool for pharmaceutics, linking formulation design to compounding needs.
- The platform offers a scalable, cost-effective alternative to traditional stability testing.
- Implementation can mitigate drug shortages, standardize formulations, and enhance patient care.
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