As a doctoral candidate, I am currently investigating the solubility of my drug in various solvents, including oils, lipids, and surfactants. However, the practical laboratory approach is expensive and time-consuming. To overcome these limitations, I am interested in utilizing computational simulations to predict drug solubility in different solvents. Specifically, I am seeking guidance on the appropriate software and computational techniques that can be employed to accurately predict solubility. The ultimate goal is to validate the simulation results with experimental studies. Could you kindly recommend the most suitable software and computational techniques for this purpose?
Hello,
you could try this one:
The COMSOL Multiphysics® software brings a user interface and experience that is always the same, regardless of engineering application and physics..
Not sure that you can download it for free.
Material Studio v.6.0.0 (Accelyres Software Inc., San Diego, CA) may work. This was used in a paper I co-authored recently:
https://www.sciencedirect.com/science/article/abs/pii/S0939641122001850
Alaa Aldabet, John F. Miller, Somaieh Soltani, Salva Golgoun, Mohammad Haroun, Marouf Alkhayer, Wassim Abdelwahed,
Development of an ethanol-free salbutamol sulfate metered-dose inhaler: Application of molecular dynamic simulation-based prediction of intermolecular interaction,
European Journal of Pharmaceutics and Biopharmaceutics,
Volume 179,
2022,
Pages 118-125
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