Shape representation and analysis of 2D compact sets by shape diagrams

Shape diagrams are shape representations in the Euclidean plane introduced for studying 3D and 2D compact sets. A compact set is represented by a point within a shape diagram whose coordinates are morphological functionals defined from geometrical functionals and inequalities. Classically, the geometrical functionals for 2D sets are the area, the perimeter, the radii of the inscribed and circumscribed circles, and the minimum and maximum Feret diameters. The purpose of this paper is to present a particular shape diagram for which mathematical properties have been well-defined and to analyse the shape of several families of 2D sets for the discrimination of convex and non convex sets as well as the discrimination of similar sets

Bayesian matching of unlabeled marked point sets using random fields, with an application to molecular alignment

Statistical methodology is proposed for comparing unlabeled marked point sets, with an application to aligning steroid molecules in chemoinformatics. Methods from statistical shape analysis are combined with techniques for predicting random fields in spatial statistics in order to define a suitable measure of similarity between two marked point sets. Bayesian modeling of the predicted field overlap between pairs of point sets is proposed, and posterior inference of the alignment is carried out using Markov chain Monte Carlo simulation. By representing the fields in reproducing kernel Hilbert spaces, the degree of overlap can be computed without expensive numerical integration. Superimposing entire fields rather than the configuration matrices of point coordinates thereby avoids the problem that there is usually no clear one-to-one correspondence between the points. In addition, mask parameters are introduced in the model, so that partial matching of the marked point sets can be carried out. We also propose an adaptation of the generalized Procrustes analysis algorithm for the simultaneous alignment of multiple point sets. The methodology is illustrated with a simulation study and then applied to a data set of 31 steroid molecules, where the relationship between shape and binding activity to the corticosteroid binding globulin receptor is explored.Comment: Published in at http://dx.doi.org/10.1214/11-AOAS486 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org