The chapter explores how computational models help make pharmaceutical formulations. It talks about using molecular dynamics simulations, along with lab results and computer studies, to increase solubility, stability, and bioavailability of various formulations. These include cyclodextrin complexes, lipid nanoparticles, liposomes, self-nanoemulsifying drug delivery systems (SNEDDS), and other delivery systems. These computational approaches predict drug behavior, optimize formulations, and speed up drug development. The chapter highlights computational tools like AMBER software, GastroPlus, and molecular docking. These tools identify ideal complexation conditions, improving drug solubility and stability. The models help understand how drugs move through the body. They show how drugs get absorbed, distributed, metabolised and eliminated. Computational models allow researchers to design drug formulations that work better. Models help make more effective pharmaceutical products.