@phdthesis{Baum2007, author = {Baum, Daniel}, title = {A Point-Based Algorithm for Multiple 3D Surface Alignment of Drug-Sized Molecules}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:188-fudissthesis000000002759-2}, school = {Freie Universit{\"a}t Berlin}, year = {2007}, abstract = {One crucial step in virtual drug design is the identification of new lead structures with respect to a pharmacological target molecule. The search for new lead structures is often done with the help of a pharmacophore, which carries the essential structural as well as physico-chemical properties that a molecule needs to have in order to bind to the target molecule. In the absence of the target molecule, such a pharmacophore can be established by comparison of a set of active compounds. In order to identify their common features,a multiple alignment of all or most of the active compounds is necessary. Moreover, since the "outer shape" of the molecules plays a major role in the interaction between drug and target, an alignment algorithm aiming at the identification of common binding properties needs to consider the molecule's "outer shape", which can be approximated by the solvent excluded surface. In this thesis, we present a new approach to molecular surface alignment based on a discrete representation of shape as well as physico-chemical properties by points distributed on the solvent excluded surface. We propose a new method to distribute points regularly on a surface w.r.t. a smoothly varying point density given on that surface. Since the point distribution algorithm is not restricted to molecular surfaces, it might also be of interest for other applications. For the computation of pairwise surface alignments, we extend an existing point matching scheme to surface points, and we develop an efficient data structure speeding up the computation by a factor of three. Moreover, we present an approach to compute multiple alignments from pairwise alignments, which is able to handle a large number of surface points. All algorithms are evaluated on two sets of molecules: eight thermolysin inhibitors and seven HIV-1 protease inhibitors. Finally, we compare the results obtained from surface alignment with the results obtained by applying an atom alignment approach.}, language = {en} } @phdthesis{Prohaska, author = {Prohaska, Steffen}, title = {Skeleton-based visualization of massive voxel objects with network-like architecture}, url = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus-14888}, abstract = {This work introduces novel internal and external memory algorithms for computing voxel skeletons of massive voxel objects with complex network-like architecture and for converting these voxel skeletons to piecewise linear geometry, that is triangle meshes and piecewise straight lines. The presented techniques help to tackle the challenge of visualizing and analyzing 3d images of increasing size and complexity, which are becoming more and more important in, for example, biological and medical research. Section 2.3.1 contributes to the theoretical foundations of thinning algorithms with a discussion of homotopic thinning in the grid cell model. The grid cell model explicitly represents a cell complex built of faces, edges, and vertices shared between voxels. A characterization of pairs of cells to be deleted is much simpler than characterizations of simple voxels were before. The grid cell model resolves topologically unclear voxel configurations at junctions and locked voxel configurations causing, for example, interior voxels in sets of non-simple voxels. A general conclusion is that the grid cell model is superior to indecomposable voxels for algorithms that need detailed control of topology. Section 2.3.2 introduces a noise-insensitive measure based on the geodesic distance along the boundary to compute two-dimensional skeletons. The measure is able to retain thin object structures if they are geometrically important while ignoring noise on the object's boundary. This combination of properties is not known of other measures. The measure is also used to guide erosion in a thinning process from the boundary towards lines centered within plate-like structures. Geodesic distance based quantities seem to be well suited to robustly identify one- and two-dimensional skeletons. Chapter 6 applies the method to visualization of bone micro-architecture. Chapter 3 describes a novel geometry generation scheme for representing voxel skeletons, which retracts voxel skeletons to piecewise linear geometry per dual cube. The generated triangle meshes and graphs provide a link to geometry processing and efficient rendering of voxel skeletons. The scheme creates non-closed surfaces with boundaries, which contain fewer triangles than a representation of voxel skeletons using closed surfaces like small cubes or iso-surfaces. A conclusion is that thinking specifically about voxel skeleton configurations instead of generic voxel configurations helps to deal with the topological implications. The geometry generation is one foundation of the applications presented in Chapter 6. Chapter 5 presents a novel external memory algorithm for distance ordered homotopic thinning. The presented method extends known algorithms for computing chamfer distance transformations and thinning to execute I/O-efficiently when input is larger than the available main memory. The applied block-wise decomposition schemes are quite simple. Yet it was necessary to carefully analyze effects of block boundaries to devise globally correct external memory variants of known algorithms. In general, doing so is superior to naive block-wise processing ignoring boundary effects. Chapter 6 applies the algorithms in a novel method based on confocal microscopy for quantitative study of micro-vascular networks in the field of microcirculation.}, language = {en} } @misc{WiebelVosHege, author = {Wiebel, Alexander and Vos, Frans M. and Hege, Hans-Christian}, title = {Perception-Oriented Picking of Structures in Direct Volumetric Renderings}, issn = {1438-0064}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-14343}, number = {11-45}, abstract = {Radiologists from all application areas are trained to read slice-based visualizations of 3D medical image data. Despite the numerous examples of sophisticated three-dimensional renderings, especially all variants of direct volume rendering, such methods are often considered not very useful by radiologists who prefer slice-based visualization. Just recently there have been attempts to bridge this gap between 2D and 3D renderings. These attempts include specialized techniques for volume picking that result in repositioning slices. In this paper, we present a new volume picking technique that, in contrast to previous work, does not require pre-segmented data or metadata. The positions picked by our method are solely based on the data itself, the transfer function and, most importantly, on the way the volumetric rendering is perceived by viewers. To demonstrate the usefulness of the proposed method we apply it for automatically repositioning slices in an abdominal MRI scan, a data set from a flow simulation and a number of other volumetric scalar fields. Furthermore we discuss how the method can be implemented in combination with various different volumetric rendering techniques.}, language = {en} } @misc{MayBauerKoeberleetal., author = {May, Patrick and Bauer, Markus and K{\"o}berle, Christian and Klau, Gunnar}, title = {A computational approach to microRNA detection}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-9383}, number = {06-44}, abstract = {During the last few years more and more functionalities of RNA have been discovered that were previously thought of being carried out by proteins alone. One of the most striking discoveries was the de tection of microRNAs, a class of noncoding RNAs that play an important role in post-transcriptional gene regulation. Large-scale analyses are needed for the still increasingly growing amount of sequen ce data derived from new experimental technologies. In this paper we present a framework for the detection of the distinctive precursor structure of microRNAS that is based on the well-known Smith-Wat erman algorithm and various filtering steps. We conducted experiments on real genomic data and we found several new putative hits for microRNA precursor structures.}, language = {en} } @misc{Woelk, type = {Master Thesis}, author = {W{\"o}lk, Bertram}, title = {Generierung hybrider Gitter f{\"u}r die Str{\"o}mungssimulation auf komplexen anatomischen Geometrien}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-11588}, school = {Zuse Institute Berlin (ZIB)}, abstract = {Basierend auf einem vorhandenen Ansatz zur Einf{\"u}hrung von anisotropen Tetraedern im Randbereich eines reinen Tetraedergitters wird ein Gittergenerator f{\"u}r hybride Gitter implementiert. Das hybride Gitter besteht in Randn{\"a}he prim{\"a}r aus anisotropen Prismen und im Inneren der Geometrie aus isotropen Tetraedern. Eine erh{\"o}hte Aufl{\"o}sung im Randbereich soll zu besseren Ergebnissen von numerischen Str{\"o}mungssimulationen f{\"u}hren, f{\"u}r welche eine problemangepasste Diskretisierung des zu untersuchenden Gebietes ben{\"o}tigt wird. In dem zuvor genannten Ansatz wird eine Reihe von {\"U}bergangselementen vorgeschlagen, die an scharfen Kanten der Oberfl{\"a}che platziert werden sollen. Im Rahmen dieser Diplomarbeit wird die Idee der {\"U}bergangselemente aufgegriffen und bei hybriden Gittern eingesetzt, um auch komplexe Eingabegeometrien vergittern zu k{\"o}nnen. Der urspr{\"u}ngliche Gittergenerierungprozess wird {\"u}berarbeitet und erweitert. Eine neue Menge an {\"U}bergangselementen wird eingef{\"u}hrt, es werden gekr{\"u}mmte Extrusionsvektoren verwendet und es wird die Auswertung der medialen Oberfl{\"a}che vorgenommen, um {\"U}berschneidungen im hybriden Gitter zu vermeiden. Der Gittergenerator wird als Modul in das Visualisierungs- und Analyseprogramm Amira implementiert und die erstellten hybriden Gitter werden auf ihre Elementqualit{\"a}t und die G{\"u}te der Str{\"o}mungssimulationsergebnisse hin {\"u}berpr{\"u}ft.}, language = {de} } @misc{MeyerSchnurreReissbrodtetal., author = {Meyer, Michael and Schnurre, R{\"u}diger and Reissbrodt, Rolf and Trowitzsch-Kienast, Wolfram}, title = {Computer-aided design of novel siderophores: Pyridinochelin}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-5887}, number = {00-20}, abstract = {Pyridinochelin, a novel catecholate type siderophore, has been designed on the basis of the active analog enterobactin. Growth promotion tests indicate that this synthetic siderophore feeds various pathogenic bacteria effectively with iron even though it lacks one catecholate group compared to enterobactin. The superposition of the siderophore structures suggests that the structure of the skeleton connecting the catecholate groups might be an important factor for the iron transport.}, language = {en} } @misc{StallingSeebassZoeckleretal., author = {Stalling, Detlev and Seebass, Martin and Z{\"o}ckler, Malte and Hege, Hans-Christian}, title = {Hyperthermia Treatment Planning with HyperPlan - User's Manual}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-5957}, number = {00-27}, abstract = {HyperPlan is a software system for performing 3D-simulations and treatment planning in regional hyperthermia. It allows the user to understand the complex effects of electromagnetic wave propagation and heat transport inside a patient's body. Optimized power amplitudes and phase settings can be calculated for the BSD radiowave applicators Sigma 60 and Sigma 2000 (eye-applicator). HyperPlan is built on top of the modular, object-oriented visualization system Amira. This system already contains powerful algorithms for image processing, geometric modelling and 3D graphics display. HyperPlan provides a number of hyperthermia-specific modules, allowing the user to create 3D tetrahedral patient models suitable for treatment planning. In addition, all numerical simulation modules required for hyperthermia simulation are part of HyperPlan. This guide provides a step-by-step introduction to hyperthermia planning using HyperPlan. It also describes the usage of the underlying visualization system Amira.}, language = {en} } @misc{Baum, author = {Baum, Daniel}, title = {Multiple Semi-flexible 3D Superposition of Drug-sized Molecules}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-8278}, number = {04-52}, abstract = {In this paper we describe a new algorithm for multiple semi-flexible superpositioning of drug-sized molecules. The algorithm identifies structural similarities of two or more molecules. When comparing a set of molecules on the basis of their three-dimensional structures, one is faced with two main problems. (1) Molecular structures are not fixed but flexible, i.e., a molecule adopts different forms. To address this problem, we consider a set of conformers per molecule. As conformers we use representatives of conformational ensembles, generated by the program ZIBMol. (2) The degree of similarity may vary considerably among the molecules. This problem is addressed by searching for similar substructures present in arbitrary subsets of the given set of molecules. The algorithm requires to preselect a reference molecule. All molecules are compared to this reference molecule. For this pairwise comparison we use a two-step approach. Clique detection on the correspondence graph of the molecular structures is used to generate start transformations, which are then iteratively improved to compute large common substructures. The results of the pairwise comparisons are efficiently merged using binary matching trees. All common substructures that were found, whether they are common to all or only a few molecules, are ranked according to different criteria, such as number of molecules containing the substructure, size of substructure, and geometric fit. For evaluating the geometric fit, we extend a known scoring function by introducing weights which allow to favor potential pharmacophore points. Despite considering the full atomic information for identifying multiple structural similarities, our algorithm is quite fast. Thus it is well suited as an interactive tool for the exploration of structural similarities of drug-sized molecules.}, language = {en} } @misc{DeuflhardHege, author = {Deuflhard, Peter and Hege, Hans-Christian}, title = {Die Vision einer individuellen quantitativen Medizin}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-8805}, number = {05-47}, abstract = {Die Autoren schreiben dieses Papier aus der eingeschr{\"a}nkten Sicht der Mathematik und der Informationstechnik. Um den speziellen Beitrag dieser Disziplinen {\"u}berhaupt diskutieren zu k{\"o}nnen, sehen wir uns jedoch gezwungen, einen Rahmen abzustecken, den wir f{\"u}r das Jahr 2020 vorhersehen -- nach Wahrscheinlichkeit und aus unserem engeren fachlichen Blickwinkel. Vorab bitten wir schon einmal bei den medizinischen Fachleuten um Nachsicht, wenn wir uns in ihrem Revier allzu dillettantisch bewegen. Vielleicht f{\"o}rdert aber auch unser eingeschr{\"a}nkter Blickwinkel ansonsten unbedachte Aspekte zutage -- das hoffen wir zumindest.}, language = {de} }