title: Scoring functions for AutoDock.
abstract: 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.
authors.affiliation: St. Jude Medical, One St. Jude Medical Dr., Saint Paul, MN, 55117-9983, USA, thill@sjm.com.
authors.forename: Anthony D
authors.initials: AD
authors.lastname: Hill
authors.forename: Peter J
authors.initials: PJ
authors.lastname: Reilly
mesh_terms: D016000:Cluster Analysis; D030562:Databases, Protein; D008024:Ligands; D062105:Molecular Docking Simulation; D012984:Software
chemical_list: D008024:Ligands