Electrostatic Potential Energy in Protein-Drug Complexes

Background: Electrostatic interactions are one of the forces guiding binding molecules to proteins. The assessment this interaction through computational approaches makes it possible evaluate energy protein-drug complexes. Objective: Our purpose here is review some methods used calculate electrostatic complexes and explore capacity these for generation new tools drug discovery using abstraction scoring function space. Method: Here we present an overview AutoDock4 semi-empirical affinity We focus our attention on how recently published results increase predictive performance models estimate energetics interactions. Public data available at Binding MOAD, BindingDB, PDBbind were different predict affinity. Results: A comprehensive outline potential in docking programs presented. Recent developments able create targeted-scoring functions These targeted outperform classical highlight importance definition binding. Conclusion: Here, reviewed development application a free function. studies show superior machine learning when compared with