- Determine crystal structures for drug compounds via simulated powder diffraction spectra and refine them against experimental results
- Explore potential polymorphs of a compound directly from its molecular structure
- Predict the morphology of a crystalline material from its crystal structure and explore the effects of solvents and impurities on growth of crystal facets
- Ascertain the potential of candidate compounds for autoxidation or cross-reactions with various excipients
- Predict the glass transition temperature and other properties to explore the stability of candidate compounds in amorphous solid dispersion
- Determine mechanical properties of candidate compounds for manufacturability (milling, mixing, etc.)
- Carry out high throughput calculations of a variety of dispersion coefficients such as logD and AlogP
- Calculate solubility and miscibility parameters for compounds via simulation
- Predict compound solubility in various solvents and screen cocrystals
- Determine compound “loading” in micelles and other carrier systems