Automated docking allows rapid screening of protein–ligand interactions. A scoring function composed of a force field and linear weights can be used to compute a binding energy from a docked atom configuration. For different force fields or types of molecules, it may be necessary to train a custom scoring function. This chapter describes the data and methods one must consider in developing a custom scoring function for use with AutoDock.
CITATION STYLE
Hill, A. D., & Reilly, P. J. (2015). Scoring functions for autodock. Methods in Molecular Biology, 1273, 467–474. https://doi.org/10.1007/978-1-4939-2343-4_27
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