148,860 research outputs found

    Clustering files of chemical structures using the Szekely-Rizzo generalization of Ward's method

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    Ward's method is extensively used for clustering chemical structures represented by 2D fingerprints. This paper compares Ward clusterings of 14 datasets (containing between 278 and 4332 molecules) with those obtained using the Szekely–Rizzo clustering method, a generalization of Ward's method. The clusters resulting from these two methods were evaluated by the extent to which the various classifications were able to group active molecules together, using a novel criterion of clustering effectiveness. Analysis of a total of 1400 classifications (Ward and Székely–Rizzo clustering methods, 14 different datasets, 5 different fingerprints and 10 different distance coefficients) demonstrated the general superiority of the Székely–Rizzo method. The distance coefficient first described by Soergel performed extremely well in these experiments, and this was also the case when it was used in simulated virtual screening experiments

    ANNIS: a linguistic database for exploring information structure

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    In this paper, we discuss the design and implementation of our first version of the database "ANNIS" (ANNotation of Information Structure). For research based on empirical data, ANNIS provides a uniform environment for storing this data together with its linguistic annotations. A central database promotes standardized annotation, which facilitates interpretation and comparison of the data. ANNIS is used through a standard web browser and offers tier-based visualization of data and annotations, as well as search facilities that allow for cross-level and cross-sentential queries. The paper motivates the design of the system, characterizes its user interface, and provides an initial technical evaluation of ANNIS with respect to data size and query processing

    Archiving scientific data

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    We present an archiving technique for hierarchical data with key structure. Our approach is based on the notion of timestamps whereby an element appearing in multiple versions of the database is stored only once along with a compact description of versions in which it appears. The basic idea of timestamping was discovered by Driscoll et. al. in the context of persistent data structures where one wishes to track the sequences of changes made to a data structure. We extend this idea to develop an archiving tool for XML data that is capable of providing meaningful change descriptions and can also efficiently support a variety of basic functions concerning the evolution of data such as retrieval of any specific version from the archive and querying the temporal history of any element. This is in contrast to diff-based approaches where such operations may require undoing a large number of changes or significant reasoning with the deltas. Surprisingly, our archiving technique does not incur any significant space overhead when contrasted with other approaches. Our experimental results support this and also show that the compacted archive file interacts well with other compression techniques. Finally, another useful property of our approach is that the resulting archive is also in XML and hence can directly leverage existing XML tools
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