Adaptive matrix metrics for molecular descriptor assessment in QSPR classification

QSPR methods represent a useful approach in the drug discovery process, since they allow to predict in advance biological or physicochemical properties of a candidate drug. For this goal, it is necessary that the QSPR method be as accurate as possible to provide reliable predictions. Moreover, the selection of the molecular descriptors is an important task to create QSPR prediction models of low complexity which, at the same time, provide accurate predictions. In this work, a matrix-based method is used to transform the original data space of chemical compounds into an alternative space where compounds with different target properties can be better separated. For using this approach, QSPR is considered as a classification problem. The advantage of using adaptive matrix metrics is twofold: it can be used to identify important molecular descriptors and at the same time it allows improving the classification accuracy. A recently proposed method making use of this concept is extended to multi-class data. The new method is related to linear discriminant analysis and shows better results at yet higher computational costs. An application for relating chemical descriptors to hydrophobicity property shows promising results.Fil: Soto, Axel Juan. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; ArgentinaFil: Strickert, Marc. Leibniz Institute of Plant Genetics and Crop Plant Research; AlemaniaFil: Vazquez, Gustavo Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Planta Piloto de Ingeniería Química. Universidad Nacional del Sur. Planta Piloto de Ingeniería Química; Argentin

Depth Image Processing for Obstacle Avoidance of an Autonomous VTOL UAV

We describe a new approach for stereo-based obstacle avoidance. This method analyzes the images of a stereo camera in realtime and searches for a safe target point that can be reached without collision. The obstacle avoidance system is used by our unmanned helicopter ARTIS (Autonomous Rotorcraft Testbed for Intelligent Systems) and its simulation environment. It is optimized for this UAV, but not limited to aircraft systems

Nature-Based Tourism Businesses in Colorado: Interpreting Environmental Ethics and Responsible Behavior

Tourism businesses operate from a primarily economic-centric point of view, but nature-based tourism businesses are also acutely aware of the need to sustain the natural resource that attracts the client to their outdoor recreation service. A preliminary qualitative inquiry reveals how nature-based tourism organizations in Colorado view themselves as operating from environmentally ethical positions, what specific actions they take to minimize negative environmental impacts, and how they educate their clients about resource conservation. Findings indicate that too often companies fail to realize opportunities in which they can encourage meaningful bonds between people and nature through the use of education and environmental interpretation. Education is seen more as a means to equip tourists with skills pertaining to a certain sport/activity, rather than as a way to enrich the total experience. Due to the industry’s reliance upon natural resources, a higher level of resource interpretation should be encouraged, promoting natural resource conservation

The Study of the Messianic Secret in St. Mark

The general purpose of this thesis is to provide an historical survey of the hidden Messiahship of Jesus in the Gospel According to St. Mark. At the beginning of the present century William Wrede gave this theological problem the appropriate label, The Messianic Secret. In the almost sixty years that have passed since the time of Wrede, this problem has presented a challenge to a number of scholars. These scholars have offered various answers and solutions. The approach in this thesis will be to present the views that have been held by some of these men

Gnostic Elements in Chrisitian Science

The purpose of this thesis is not polemical. Nor is it the purpose to show that Christian Science is baaed directly and primarily on Gnosticism. It is to be a parallelism only; -- yet not of accidental doctrines taught in both, but of main tenets which are well substantiated

Correlation-based Data Representation

The Dagstuhl Seminar \u27Similarity-based Clustering and its Application to Medicine and Biology\u27 (07131) held in March 25--30, 2007, provided an excellent atmosphere for in-depth discussions about the research frontier of computational methods for relevant applications of biomedical clustering and beyond. We address some highlighted issues about correlation-based data analysis in this seminar postribution. First, some prominent correlation measures are briefly revisited. Then, a focus is put on Pearson correlation, because of its widespread use in biomedical sciences and because of its analytic accessibility. A connection to Euclidean distance of z-score transformed data outlined. Cost function optimization of correlation-based data representation is discussed for which, finally, applications to visualization and clustering of gene expression data are given

Vom Suchen und Finden: Handreichung zur Arbeit mit kontrollierten Vokabularen und Normdateien

Die vorliegende Handreichung erläutert die Grundzüge der Medienerschließung sowie die Vorteile der Nutzung von Schlagwörtern und sogenannten kontrollierten Vokabularen bzw. Normdaten als wichtiges Werkzeug der Erschließung. Gleichzeitig umfasst sie eine Anleitung, die Interessierten zeigt, wie sie bei der Recherche nach Normdaten vorgehen können, die als Schlagwörter zum Beispiel bei der Einreichung eigener Artikel oder der Datenabgabe an Repositorien, aber auch zur Recherche verwendet werden können.This handout explains the basic principles of media indexing and the advantages of using subject headings and so-called controlled vocabularies or authority files as an important tool for indexing. At the same time, it includes instructions that show interested parties how to proceed when searching for authority files, which can be used as subject headings, for example, when submitting one's own articles or data to repositories, but also for retrieval

Drone Decarbonisation: Ansätze zur Reduzierung von Treibhausgasen mittels unbemannter Luftfahrzeuge

Unbemannte Luftfahrzeuge versprechen Lösungen für viele drängende Probleme der Gegenwart und entwickeln sich sehr dynamisch hinsichtlich ihrer Einsatzmöglichkeiten und technologischen Reife. Um Programme wie den Green Deal (EU) oder Gesetze mit Bezug zu Umwelt- und Klimaschutz (z.B. das Bundes-Klimaschutzgesetz Deutschland) umzusetzen, ist auch diese aufstrebende Technologie grundlegend bezüglich ihrer Wirksamkeit auf CO₂ Emissionen zu bewerten. Die vorliegende Arbeit trägt zu dieser Bewertung der Drohnentechnologie und ihrer Anwendungen bei. Dafür wird zunächst grob abgeschätzt, wie groß der Anteil der menschenverursachten CO₂ Übergänge in die Atmosphäre durch den Betrieb von Drohnen in Deutschland ist. Anschließend rückt der CO₂ Fußabdruck der Drohne selbst, also Herstellung, Transport und Nutzung in den Mittelpunkt. Anhand der Komponenten Avionik und Akku sowie pauschaler Betrachtungen für Konsumgüter werden die Haupteinflüsse beleuchtet. Es folgt eine systematische Aufstellung der Möglichkeiten zur CO₂ Einsparung bei und mittels Drohnen. Dafür wird das sog. A-S-I-Schema erweitert um direkte und indirekte Einspareffekte. Alle 6 grundsätzlichen Möglichkeiten werden erläutert, bewertet und mit Beispielen unterfüttert. Die vielversprechendsten Optionen für CO₂ Einsparungen finden sich in der Zusammenfassun

Self-Organizing Time Map: An Abstraction of Temporal Multivariate Patterns

This paper adopts and adapts Kohonen's standard Self-Organizing Map (SOM) for exploratory temporal structure analysis. The Self-Organizing Time Map (SOTM) implements SOM-type learning to one-dimensional arrays for individual time units, preserves the orientation with short-term memory and arranges the arrays in an ascending order of time. The two-dimensional representation of the SOTM attempts thus twofold topology preservation, where the horizontal direction preserves time topology and the vertical direction data topology. This enables discovering the occurrence and exploring the properties of temporal structural changes in data. For representing qualities and properties of SOTMs, we adapt measures and visualizations from the standard SOM paradigm, as well as introduce a measure of temporal structural changes. The functioning of the SOTM, and its visualizations and quality and property measures, are illustrated on artificial toy data. The usefulness of the SOTM in a real-world setting is shown on poverty, welfare and development indicators

Resilience models for New Zealand's alpine skiers based on people's knowledge and experience: a mixed method and multi-step fuzzy cognitive mapping approach

Artificial Neural Networks (ANN) as a tool offers opportunities for modeling the inherent complexity and uncertainty associated with socio-environmental systems. This study draws on New Zealand ski fields (multiple locations) as socio- environmental systems while considering their perceived resilience to low probability but potential high consequences catastrophic natural events (specifically earthquakes). We gathered data at several ski fields using a mixed methodology including: geomorphic assessment, qualitative interviews, and an adaptation of Ozesmi and Ozesmi’s (2003) multi-step fuzzy cognitive mapping (FCM) approach. The data gathered from FCM are qualitatively condensed, and aggregated to three different participant social groups. The social groups include ski fields users, ski industry workers, and ski field managers. Both quantitative and qualitative indices are used to analyze social cognitive maps to identify critical nodes for ANN simulations. The simulations experiment with auto-associative neural networks for developing adaptive preparation, response and recovery strategies. Moreover, simulations attempt to identify key priorities for preparation, response, and recovery for improving resilience to earthquakes in these complex and dynamic environments. The novel mixed methodology is presented as a means of linking physical and social sciences in high complexity, high uncertainty socio-environmental systems. Simulation results indicate that participants perceived that increases in Social Preparation Action, Social Preparation Resources, Social Response Action and Social Response Resources have a positive benefit in improving the resilience to earthquakes of ski fields’ stakeholders