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FormulationMM: A universal computer-driven drug formulation platform.

Yunsen Zhang1, Chenyu Lin2, Zhongmin Zhao2

  • 1State Key Laboratory of Mechanism and Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences (ICMS), University of Macau, Macau, China.

Journal of Controlled Release : Official Journal of the Controlled Release Society
|September 21, 2025
PubMed
Summary

FormulationMM is a new platform that uses computer-driven drug formulation to predict how drugs can be physically formulated and delivered. This innovative approach bridges molecular modeling and formulation science for better drug development.

Keywords:
Computer-driven drug formulationDrug deliveryDrug discovery and developmentMolecular modelingPharmaceutics

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Area of Science:

  • Pharmaceutical Science
  • Computational Chemistry
  • Drug Delivery Systems

Background:

  • Classical computer-aided drug design focuses on ligand binding, leaving a gap in predicting physical formulation and delivery.
  • Bridging molecular modeling and formulation science is critical for successful drug development.

Purpose of the Study:

  • Introduce FormulationMM, a platform for computer-driven drug formulation.
  • Enable automated, physics-based multiscale simulations for drug formulation.
  • Explore drug formulation mechanisms using real-world driven molecular modeling.

Main Methods:

  • Developed FormulationMM with a pharmaceutical formulation algorithm and an integrated excipient database.
  • Implemented robust modeling protocols for automated generation of force field parameters for drugs and excipients.
  • Supported six formulation types: cyclodextrin-drug inclusion, micelles, liposomes, solid dispersions, self-assembling drug nanoparticles, and transmembrane drug delivery systems.

Main Results:

  • Simulations closely matched experimental findings, demonstrating high predictive accuracy.
  • Validated the platform's reliability in predicting drug formulation outcomes.
  • Successfully generated and analyzed various drug formulations through automated multiscale simulations.

Conclusions:

  • FormulationMM provides a practical platform to support drug formulation research and development.
  • The platform advances computer-driven drug formulation by integrating molecular modeling and formulation science.
  • Accessible online, FormulationMM facilitates streamlined workflows for drug formulation prediction and analysis.