Upon ligand binding, solvent molecules around the binding pocket and theligand become displaced or rearranged.  These desolvation energies can be asignificant portion of the total binding energy, and thus representopportunities for ligand design.  Computing desolvation energetics typicallyrequires lengthy simulations, but this talk presents a fast and easy-to-usemethod (3D-RISM) which computes desolvation energies in minutes, withoutusing explicit simulations.  Application to ligand optimization isdemonstrated using case studies.

Exploiting solvent effects in drug design and optimization

245th National Meeting (2013)

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