A web-based platform for virtual screening

A fully integrated, web-based, virtual screening platform has been developed to allow rapid virtual screening of large numbers of compounds. ORACLE is used to store information at all stages of the process. The system includes a large database of historical compounds from high throughput screenings (HTS) chemical suppliers, ATLAS, containing over 3.1 million unique compounds with their associated physiochemical properties (ClogP, MW, etc.). The database can be screened using a web-based interface to produce compound subsets for virtual screening or virtual library (VL) enumeration. In order to carry out the latter task within ORACLE a reaction data cartridge has been developed. Virtual libraries can be enumerated rapidly using the web-based interface to the cartridge. The compound subsets can be seamlessly submitted for virtual screening experiments, and the results can be viewed via another web-based interface allowing ad hoc querying of the virtual screening data stored in ORACLE.     

A toolset for building the virtual enterprise

Much research has been undertaken to define what a virtual enterprise is and how it should work. This paper addresses the specific question, how a virtual enterprise can be designed to have the agility to support short-term business opportunities. A framework is presented for the organizational design and the changing business roles of the business architect who constructs the various phases of the virtual enterprises lifecycle. This infrastructure for creating virtual enterprises is referred to as the value system designer; a set of methods and tools to select partners, re-engineer business- and logistic processes and to set up an information and communication platform for the virtual enterprise. The methods and tools have been developed in two longitudial research projects TELEflow and the Virtuelle Fabrik between 1995 and 1999. Focusing on the experiences gained from numerous cases, a summary on crucial success factors for designing virtual enterprises shall be presented. Thus, this paper gives insights and applicable know-how for companies and managing engineers in their role as virtual enterprise architects, for example leaders of project consortia or joint ventures or as first-tier suppliers co-ordinating supplier (sub-) nets.     

Novel lipidic enaminones from a C18 keto-allenic ester

Primary amines (ammonia, methyl, propyl, octyl, octadecyl, phenyl, benzyl, phenethyl) including methyl esters of amino acids (glycine, dl-alanine, l-valine, l-leucine, L-tyrosine, and l-methionine), and secondary amines (dimethyl, diethyl, dipropyl, diisopropyl, dioctyl, and diphenyl) attack regiospecifically the central carbon atom of the allene system of methyl 12-keto-9,10-octadecadienoate (1) to give the corresponding lipidic enaminone derivatives (2–21) with an average yield of 77%. The E- and Z-configuration of the enaminone system of these novel lipid derivatives was confirmed by infrared and nuclear magnetic resonance spectroscopic techniques. Primary amines furnished Z-enaminones, while secondary amines gave E-enaminones.     

Model-based evaluation of clustering validation measures

A cluster operator takes a set of data points and partitions the points into clusters (subsets). As with any scientific model, the scientific content of a cluster operator lies in its ability to predict results. This ability is measured by its error rate relative to cluster formation. To estimate the error of a cluster operator, a sample of point sets is generated, the algorithm is applied to each point set and the clusters evaluated relative to the known partition according to the distributions, and then the errors are averaged over the point sets composing the sample. Many validity measures have been proposed for evaluating clustering results based on a single realization of the random-point-set process. In this paper we consider a number of proposed validity measures and we examine how well they correlate with error rates across a number of clustering algorithms and random-point-set models. Validity measures fall broadly into three classes: internal validation is based on calculating properties of the resulting clusters; relative validation is based on comparisons of partitions generated by the same algorithm with different parameters or different subsets of the data; and external validation compares the partition generated by the clustering algorithm and a given partition of the data. To quantify the degree of similarity between the validation indices and the clustering errors, we use Kendall's rank correlation between their values. Our results indicate that, overall, the performance of validity indices is highly variable. For complex models or when a clustering algorithm yields complex clusters, both the internal and relative indices fail to predict the error of the algorithm. Some external indices appear to perform well, whereas others do not. We conclude that one should not put much faith in a validity score unless there is evidence, either in terms of sufficient data for model estimation or prior model knowledge, that a validity measure is well-correlated to the error rate of the clustering algorithm.     

Practical Anisotropic Geodesy

The computation of intrinsic, geodesic distances and geodesic paths on surfaces is a fundamental low‐level building block in countless Computer Graphics and Geometry Processing applications. This demand led to the development of numerous algorithms – some for the exact, others for the approximative computation, some focussing on speed, others providing strict guarantees. Most of these methods are designed for computing distances according to the standard Riemannian metric induced by the surface's embedding in Euclidean space. Generalization to other, especially anisotropic, metrics – which more recently gained interest in several application areas – is not rarely hampered by fundamental problems. We explore and discuss possibilities for the generalization and extension of well‐known methods to the anisotropic case, evaluate their relative performance in terms of accuracy and speed, and propose a novel algorithm, the Short‐Term Vector Dijkstra. This algorithm is strikingly simple to implement and proves to provide practical accuracy at a higher speed than generalized previous methods.     

A cognitive-behavioral model of problematic online gaming in adolescents aged 12–22 years

The aim of this study was to apply the cognitive behavioral model of problematic Internet use to the context of online game use to obtain a better understanding of problematic use of online games and its negative consequences. In total, 597 online game playing adolescents aged 12–22 years participated in this study. Results showed that the cognitive behavioral model of problematic Internet use can also be used in the context of online game use. More specifically, preference for online social interaction, mood regulation and deficient self-regulation appeared to play an important role in predicting negative outcomes from problematic online game use. Together, these cognitions and behaviors explained 79% of the variance of negative outcomes scores. These findings can be used to develop strategies that aim at reducing problematic online game behavior and its negative consequences.     

Fault recoverability analysis of switched systems

This article provides an approach to evaluate the fault recoverability of switched systems (SS) under given energetic constraints. Such evaluation reveals the capability of the SS to tolerate the worst faults over a prescribed set under possible energy constraints. The evaluation is achieved by using the smallest eigenvalue of a proposed ‘switched-system controllability Gramian’. Simulation results about a longitudinal flight control process example are presented to show the effectiveness of the proposed method.     

Partition Into Triangles on Bounded Degree Graphs

We consider the Partition Into Triangles problem on bounded degree graphs. We show that this problem is polynomial-time solvable on graphs of maximum degree three by giving a linear-time algorithm. We also show that this problem becomes $\mathcal{NP}$ -complete on graphs of maximum degree four. Moreover, we show that there is no subexponential-time algorithm for this problem on graphs of maximum degree four unless the Exponential-Time Hypothesis fails. However, the Partition Into Triangles problem on graphs of maximum degree at most four is in many cases practically solvable as we give an algorithm for this problem that runs in $\mathcal{O}(1.02220^{n})$ time and linear space.     

Formal development of industrial-scale systems in <Emphasis Type="BoldItalic">Circus</Emphasis>

Circus is a new notation that may be used to specify both data and behavioural aspects of a system, and has an associated refinement calculus. In this work, we present rules to translate Circus programs to Java programs that use JCSP, a library that implements Communicating Sequential Processes constructs. These rules can be used as a complement to the Circus algebraic refinement technique, or as a guideline for implementation. They are a link between the results on refinement in the context of Circus and a practical programming language in current use. The rules can also be used as the basis for a tool that mechanises the translation. Although a few case studies are already available in the literature, the industrial fire control system, whose refinement and implementation is discussed in this paper, is, as far as we know, the largest case study on the Circus refinement strategy.     

Particle In-Flight and Coating Properties of Fe-Based Feedstock Materials Sprayed with Modern Thermal Spray Systems

New developments in the field of thermal spraying systems (increased particle velocities, enhanced process stability) are leading to improved coatings. Innovations in the field of feedstock materials are supporting this trend. The combination of both has led to a renaissance of Fe-based feedstocks. Using modern APS or HVOF systems, it is now possible to compete with classical materials for wear and corrosion applications like Ni-basis or metal-matrix composites. This study intends to give an analysis of the in-flight particle and spray jet properties achievable with two different modern thermal spraying systems using Fe-based powders. The velocity fields are measured with the Laser Doppler Anemometry. Resulting coatings are analyzed and a correlation with the particle in-flight properties is given. The experiments are accompanied by computational fluid dynamics simulations of spray jet and particle velocities, leading to a comprehensive analysis of the achievable particle properties with state-of-the-art HVOF and APS systems.