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.

• Fast screening co-crystals, solubility LLE, VLE, logP, pKA with COSMO-RS
• Ease of use: same binary and GUI for all codes, scripting tools
• Modern xc functionals, including dispersion
• Bonding analysis, spectroscopic properties (NMR, EPR, UV/VIS, VCD analysis tools
• Advanced methods for including environment effects: FDE, 3D-RISM
• DFTB: 1000s of atoms, DFTB3 parameters for most pharmaceutical compounds
• ReaxFF: with reactive force fields for biochemistry
• Accurate machine learning potentials (ANI-2x for H, C, N, O, F, Cl, S)

Try the Amsterdam Modeling Suite

Our solvent system optimization tool is perfectly placed to help reduce the experimental search space by finding the (theoretically) optimal solvent mixtures for solubility or liquid-liquid extraction across a set of selected solvents. The included scripting tools enable easy screening of solvents and solvent combinations for particular properties.

The SCM team is eager to hear about how our software can be used to tackle your solvent optimization challenge. Do let us know if you would like to learn about co-crystal screening, or have any requests for new solvent optimization templates!

See Examples