Pharmaceuticals

Solutions are obtainable using any combination of three different methods

  1. QSAR  for statistical correlations
  2. Thermodynamics based on quasi-chemical engineering thermodynamics (group contributions or COSMO surface charge profiles)
  3. Simulations on quantum, molecular or coarse-grained level

 

Properties list

  • logP by (QSAR, simulation or thermodynamics)
  • Solubility prediction (QSAR, simulation, thermodynamics)
  • Charge calculation (quantum simulation different levels)
  • ​pK prediction by quantum calculation or QSAR
  • Fragment generation for libraries (simulation)
  • Structure-based binding affinity calculation (simulation based)
  • Bio-availability calculation (simulation based)
  • Permeability modeling (QSAR, thermodynamics and simulation)
  • Bio-membrane modeling (simulation)
  • Protein reader from PDB
  • Protein conversion to various level of coarse-graining.
  • Protein-Protein modeling (at various levels of detail)
  • Extensive chemical informatics
  • Fingerprinting
  • Pegylated vesicle modeling for drug delivery (simulation)
  • Formulation modeling (simulation and thermodynamics)
  • SMARTS
  • Smiles, InChiKeys
  • Format conversion
  • Automatic force-field typing (atomistic and coarse-grained)

 

All solutions are offered as workflows and are scriptable through tcl, python or CULGI scripts.