title: Doing a good turn: the use of quaternions for rotation in molecular docking.
abstract: Much work has been done on algorithms for structure-based drug modeling in silico, and almost all these systems have a core need for three-dimensional geometric models. The manipulation of these models, particularly their transformation from one position to another, is a substantial computational task with design questions of its own. Solid body rotation is an important part of these transformations, and we present here a careful comparison of two established techniques: Euler angles and quaternions. The relative superiority of the quaternion method when applied to molecular docking is demonstrated by practical experiment, as is the crucial importance of proper adjustment calculations in search methods.
authors.affiliation: Department of Computer Science, Oxford University , Wolfson Building, Parks Road, Oxford, OX1 3QD, United Kingdom.
authors.forename: Gwyn
authors.initials: G
authors.lastname: Skone
authors.forename: Stephen
authors.initials: S
authors.lastname: Cameron
authors.forename: Irina
authors.initials: I
authors.lastname: Voiculescu
mesh_terms: D000465:Algorithms; D015195:Drug Design; D006801:Humans; D008024:Ligands; D008956:Models, Chemical; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D011956:Receptors, Cell Surface / Q000737:chemistry*; D012399:Rotation
chemical_list: D008024:Ligands; D011956:Receptors, Cell Surface