Pharma and life sciences

The chemical bonding analysis tools and many spectroscopic properties in ADF give valuable insight in ligand binding, conformations, and absolute configuration. Force fields, semi-empirical methods and DFT all available with the same binary and graphical interface and scripting allows for easy workflows.

The COSMO-RS module can predict solubilities and partition coefficients from first principles for active pharmaceutical ingredients for various solvent combinations, including excipients.

Key features and benefits

  • Ease of use: same binary and GUI for all codes, scripting tools
  • Modern xc functionals, including dispersion
  • Insights from bonding analysis, many spectroscopic properties (NMR, EPR, UV/VIS)
  • VCD analysis tools
  • Advanced methods for including environment effects: FDE, 3D-RISM, SCRF
  • DFTB: 1000s of atoms, DFTB3 parameters for most pharmaceutical compounds
  • ReaxFF: with reactive force fields for biochemistry
  • Various free energy methods and MD analysis via the PLUMED library
  • COSMO-RS & COSMO-SAC: solubilities, log P, pKa, VLE, etc. based on DFT + thermodynamics
Try the Amsterdam Modeling Suite

New Solvent optimization: Optimal extraction or recrystallization

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 have any requests for new solvent optimization templates!

 

See Examples