title: Molecular structure matching by simulated annealing. III. The incorporation of null correspondences into the matching problem.
abstract: This paper extends an application of the method of simulated annealing for molecular matching so that the best common subsets of atom positions can be identified. Null correspondences are introduced into the difference distance matrix to enable poorly matched positions to be ignored in minimizing the objective function. The efficiency of the algorithm in finding correct subsets is rigorously tested.
authors.affiliation: Department of Pharmacology, University of Cambridge, U.K.
authors.forename: M T
authors.initials: MT
authors.lastname: Barakat
authors.forename: P M
authors.initials: PM
authors.lastname: Dean
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D015195:Drug Design; D008432:Mathematical Computing; D008956:Models, Chemical; D015394:Molecular Structure; D012984:Software