Scoring functions for AutoDock

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 s...

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Bibliographic Details
Published inMethods in molecular biology (Clifton, N.J.) Vol. 1273; p. 467
Main Authors Hill, Anthony D, Reilly, Peter J
Format Journal Article
LanguageEnglish
Published United States 2015
Subjects
Cluster Analysis
Databases, Protein
Ligands
Molecular Docking Simulation
Software
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Summary: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.
ISSN:1940-6029
DOI:10.1007/978-1-4939-2343-4_27