In the current version of DOCK 3.7 the scoring function consist of three terms (Escore = Evdw + Ees + Elig-desolv) which account for shape complementarity, charge interactions and the ligand desovation penalty.  However, the important receptor desolvation component is missing from the current function.  Here we describe using the Grid Inhomogeneous Solvation Theory (GIST) method to account for receptor desolvation.  We will describe the implementation of GIST grids into the scoring function and present retrospective analysis and prospective virtual screening data for a model system -- the gateless mutant of Cytochrome c Peroxidase.

Testing the importance of receptor desolvation for docking using a model system

248th National Meeting (2014)

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