In silico screening of bioactive solutes using molecular integral equation theory

Understanding the solvation behaviour of bioactive molecules is a fundamental step in biomolecular design: from predicting the bioavailability of novel pharmaceuticals, to assessing the environment fate of potential pollutants. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions. Although IET has been an active topic of academic research for many years, in its common form the theory does not permit accurate calculations of solvation thermodynamics across multiple classes of molecules, which has prevented it from being widely used in many practical applications such
 as
 computational
 drug
 design.

We 
have 
developed 
a
 free 
energy 
functional
 (3D
RISM/UC), 
which
 allows
 hydration
 free
 energies
 to
 be
 calculated
 accurately
 for
 molecules
 ranging
 from
 simple
 alkanes
 to
 pharmaceuticals.
 
 Our
 approach
 is
 easily
 implemented
 using
 existing
 computational
 software,
 which
 makes
 it
 immediately
 suitable
 for
 use
 in
 a
 wide
 range
 of
 industrial
 and
 academic
 applications.