FormulationMM: A universal computer-driven drug formulation platform

Abstract

Classical computer-aided drug design answers “Will this ligand bind?”, whereas computer-driven drug formulation answers the downstream but equally critical question “How can this drug be physically formulated and delivered?”, thereby bridging the long-standing gap between molecular modeling and drug formulation science through physics-based and fully automated multiscale simulation. To build this bridge, we introduce FormulationMM, an innovative platform utilizing real-world driven molecular modeling to explore drug formulation mechanisms. FormulationMM features a pharmaceutical formulation algorithm, an integrated excipient database, and robust modeling protocols, ensuring a streamlined workflow for the generation, simulation, and analysis of drug formulation. It automatically generates force field parameters for drug molecules and excipients, supporting six formulation types: cyclodextrin-drug inclusion, micelles, liposomes, solid dispersions, self-assembling drug nanoparticles, and transmembrane drug delivery systems. Our results closely match experimental findings and demonstrate high predictive accuracy and reliability. FormulationMM, accessible through a continuously updated website (https://formulationmm.computpharm.org), offers a practical platform to support drug formulation research and development, with the potential to advance the growing field of computer-driven drug formulation.