IDSS: deformation invariant signatures for molecular shape comparison

<p>Abstract</p> <p>Background</p> <p>Many molecules of interest are flexible and undergo significant shape deformation as part of their function, but most existing methods of molecular shape comparison (MSC) treat them as rigid bodies, which may lead to incorrect measure of the shape similarity of flexible molecules.</p> <p>Results</p> <p>To address the issue we introduce a new shape descriptor, called Inner Distance Shape Signature (IDSS), for describing the 3D shapes of flexible molecules. The inner distance is defined as the length of the shortest path between landmark points within the molecular shape, and it reflects well the molecular structure and deformation without explicit decomposition. Our IDSS is stored as a histogram which is a probability distribution of inner distances between all sample point pairs on the molecular surface. We show that IDSS is insensitive to shape deformation of flexible molecules and more effective at capturing molecular structures than traditional shape descriptors. Our approach reduces the 3D shape comparison problem of flexible molecules to the comparison of IDSS histograms.</p> <p>Conclusion</p> <p>The proposed algorithm is robust and does not require any prior knowledge of the flexible regions. We demonstrate the effectiveness of IDSS within a molecular search engine application for a benchmark containing abundant conformational changes of molecules. Such comparisons in several thousands per second can be carried out. The presented IDSS method can be considered as an alternative and complementary tool for the existing methods for rigid MSC. The binary executable program for Windows platform and database are available from <url>https://engineering.purdue.edu/PRECISE/IDSS</url>.</p

∗ The University of Tokyo Abstract Topology Matching for Fully Automatic Similarity Estimation of 3D Shapes

There is a growing need to be able to accurately and efficiently search visual data sets, and in particular, 3D shape data sets. This paper proposes a novel technique, called Topology Matching, in which similarity between polyhedral models is quickly, accurately, and automatically calculated by comparing Multiresolutional Reeb Graphs (MRGs). The MRG thus operates well as a search key for 3D shape data sets. In particular, the MRG represents the skeletal and topological structure of a 3D shape at various levels of resolution. The MRG is constructed using a continuous function on the 3D shape, which may preferably be a function of geodesic distance because this function is invariant to translation and rotation and is also robust against changes in connectivities caused by a mesh simplification or subdivision. The similarity calculation between 3D shapes is processed using a coarse-to-fine strategy while preserving the consistency of the graph structures, which results in establishing a correspondence between the parts of objects. The similarity calculation is fast and efficient because it is not necessary to determine the particular pose of a 3D shape, such as a rotation, in advance. Topology Matching is particularly useful for interactively searching for a 3D object because the results of the search fit human intuition well