Computer-Aided formulation design for pharmaceutical drug product development, part 01: Materials exploration through...

Area of Science:

• Pharmaceutical Sciences
• Materials Science

Background:

• Designing oral solid dosage forms requires careful selection of excipients and active pharmaceutical ingredients (APIs).
• Quantitative comparison of material properties is crucial for efficient formulation development.

Purpose of the Study:

• To introduce an interactive tool for quantitative exploration and comparison of physical, bulk, and mechanical properties of materials used in oral solid dosage formulations.
• To facilitate the identification of alternative excipients and APIs, thereby optimizing resource utilization.

Main Methods:

• Merging multiple data sources into a unified data table containing relevant material properties.
• Developing four core functionalities: Explore Materials, Search Similar APIs, Search Similar Excipients, and Search Material Clusters.
• Implementing multi-dimensional filtering and providing standard plots for accessible data visualization.

Main Results:

• The tool enables quantitative comparisons and clustering of excipients and APIs based on their properties.
• It supports the generation of alternative material options and identification of surrogates.
• User-guided exploration empowers formulation scientists to make informed decisions.

Conclusions:

• The developed interactive tool enhances the design process for oral solid dosage formulations.
• It serves as a foundational step towards holistic optimization by incorporating material property predictions.
• The tool's methodology is demonstrated through practical material selection examples.