Predicting pharmacokinetic properties

Pharmacokinetic properties of drug molecules depend on their solvation behaviour, which can be estimated from the hydration free energies. An EU project developed a way to predict these properties using Integral Equation Theory (IET).

Calculating the hydration free energies of organic molecules is a long-standing challenge in computational chemistry as inaccuracy and complexity are major issues. IET, a method for computer modelling of molecular solutions, recently outperformed existing methods in a proof-of-concept study. In its original form, however, IET does not allow accurate calculations of solvation thermodynamics across multiple classes of molecules.

Further details: Predicting pharmacokinetic properties