Predict solubilities and partition coefficients for active pharmaceutical ingredients for various solvent combinations, including excipients with COSMO-RS. Through quick screening screen find to most promising co-crystals, excipients, and extraction solvents to reduce your experimental time and costs. See also a recent presentation on using modeling to accelerate pharma research.
Machine learning potentials, force fields, quick electronic structure methods, and DFT are all available through the same graphical user interface for easy set up and analysis. These methods can also be combined in multi-layer (QM/MM and beyond) simulations. The PLAMS python scripting interface enables easy workflows.
The molecular DFT code ADF gives access to many relevant spectroscopic properties to help determine the structure (e.g. NMR, UV/VIS, VCD). The chemical bonding analysis tools in ADF give valuable insight in ligand binding, conformations, and absolute configuration.