Fast and accurate scoring of receptor-ligand complexes is an important step in virtual screening of potential drug candidates. Current scoring functions are fast; however, their accuracy depends on the functional form of the scoring function as well as the training set used to fit said scoring function. One method of �speeding up� the scoring function is to implement reduced versions of the various molecular interaction terms. Due to its computational expense, the electrostatic term is often replaced with a marginal -- but often accepted -- approximation. The advancements made in computer hardware and thus software have made the evaluation of the electrostatic contributions between the ligand and receptor a potential replacement for the standard scoring functions. Merging the visualization, user customizability and database capabilities of MOE with the electrostatic and apolar capabilities of APBS we have provided an efficient and effective means to evaluate receptor-ligand complexes. We will report a comparison between the typical Coulombic electrostatic interaction energy and various pose scoring functions for the 2011 CSAR Challenge and a virtual screening experiment.

Evaluation of electrostatic binding free energies in protein-substrate complexes

246th National Meeting (2013)

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