Visual and computational analysis of structure-activity relationships in high-throughput screening data

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets

EAGLE—A Scalable Query Processing Engine for Linked Sensor Data

Recently, many approaches have been proposed to manage sensor data using semantic web technologies for effective heterogeneous data integration. However, our empirical observations revealed that these solutions primarily focused on semantic relationships and unfortunately paid less attention to spatio–temporal correlations. Most semantic approaches do not have spatio–temporal support. Some of them have attempted to provide full spatio–temporal support, but have poor performance for complex spatio–temporal aggregate queries. In addition, while the volume of sensor data is rapidly growing, the challenge of querying and managing the massive volumes of data generated by sensing devices still remains unsolved. In this article, we introduce EAGLE, a spatio–temporal query engine for querying sensor data based on the linked data model. The ultimate goal of EAGLE is to provide an elastic and scalable system which allows fast searching and analysis with respect to the relationships of space, time and semantics in sensor data. We also extend SPARQL with a set of new query operators in order to support spatio–temporal computing in the linked sensor data context.EC/H2020/732679/EU/ACTivating InnoVative IoT smart living environments for AGEing well/ACTIVAGEEC/H2020/661180/EU/A Scalable and Elastic Platform for Near-Realtime Analytics for The Graph of Everything/SMARTE

Storage Solutions for Big Data Systems: A Qualitative Study and Comparison

Big data systems development is full of challenges in view of the variety of application areas and domains that this technology promises to serve. Typically, fundamental design decisions involved in big data systems design include choosing appropriate storage and computing infrastructures. In this age of heterogeneous systems that integrate different technologies for optimized solution to a specific real world problem, big data system are not an exception to any such rule. As far as the storage aspect of any big data system is concerned, the primary facet in this regard is a storage infrastructure and NoSQL seems to be the right technology that fulfills its requirements. However, every big data application has variable data characteristics and thus, the corresponding data fits into a different data model. This paper presents feature and use case analysis and comparison of the four main data models namely document oriented, key value, graph and wide column. Moreover, a feature analysis of 80 NoSQL solutions has been provided, elaborating on the criteria and points that a developer must consider while making a possible choice. Typically, big data storage needs to communicate with the execution engine and other processing and visualization technologies to create a comprehensive solution. This brings forth second facet of big data storage, big data file formats, into picture. The second half of the research paper compares the advantages, shortcomings and possible use cases of available big data file formats for Hadoop, which is the foundation for most big data computing technologies. Decentralized storage and blockchain are seen as the next generation of big data storage and its challenges and future prospects have also been discussed

Efficiently Clustering Very Large Attributed Graphs

Attributed graphs model real networks by enriching their nodes with attributes accounting for properties. Several techniques have been proposed for partitioning these graphs into clusters that are homogeneous with respect to both semantic attributes and to the structure of the graph. However, time and space complexities of state of the art algorithms limit their scalability to medium-sized graphs. We propose SToC (for Semantic-Topological Clustering), a fast and scalable algorithm for partitioning large attributed graphs. The approach is robust, being compatible both with categorical and with quantitative attributes, and it is tailorable, allowing the user to weight the semantic and topological components. Further, the approach does not require the user to guess in advance the number of clusters. SToC relies on well known approximation techniques such as bottom-k sketches, traditional graph-theoretic concepts, and a new perspective on the composition of heterogeneous distance measures. Experimental results demonstrate its ability to efficiently compute high-quality partitions of large scale attributed graphs.Comment: This work has been published in ASONAM 2017. This version includes an appendix with validation of our attribute model and distance function, omitted in the converence version for lack of space. Please refer to the published versio

Combining multiple classifications of chemical structures using consensus clustering

Consensus clustering involves combining multiple clusterings of the same set of objects to achieve a single clustering that will, hopefully, provide a better picture of the groupings that are present in a dataset. This Letter reports the use of consensus clustering methods on sets of chemical compounds represented by 2D fingerprints. Experiments with DUD, IDAlert, MDDR and MUV data suggests that consensus methods are unlikely to result in significant improvements in clustering effectiveness as compared to the use of a single clustering method. (C) 2012 Elsevier Ltd. All rights reserved