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

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

On the Application of Data Mining to Official Data

Retrieving valuable knowledge and statistical patterns from official data has a great potential in supporting strategic policy making. Data Mining (DM) techniques are well-known for providing flexible and efficient analytical tools for data processing. In this paper, we provide an introduction to applications of DM to official statistics and flag the important issues and challenges. Considering recent advancements in software projects for DM, we propose intelligent data control system design and specifications as an example of DM application in official data processing.Data mining, Official data, Intelligent data control system

TLAD 2010 Proceedings:8th international workshop on teaching, learning and assesment of databases (TLAD)

This is the eighth in the series of highly successful international workshops on the Teaching, Learning and Assessment of Databases (TLAD 2010), which once again is held as a workshop of BNCOD 2010 - the 27th International Information Systems Conference. TLAD 2010 is held on the 28th June at the beautiful Dudhope Castle at the Abertay University, just before BNCOD, and hopes to be just as successful as its predecessors.The teaching of databases is central to all Computing Science, Software Engineering, Information Systems and Information Technology courses, and this year, the workshop aims to continue the tradition of bringing together both database teachers and researchers, in order to share good learning, teaching and assessment practice and experience, and further the growing community amongst database academics. As well as attracting academics from the UK community, the workshop has also been successful in attracting academics from the wider international community, through serving on the programme committee, and attending and presenting papers.This year, the workshop includes an invited talk given by Richard Cooper (of the University of Glasgow) who will present a discussion and some results from the Database Disciplinary Commons which was held in the UK over the academic year. Due to the healthy number of high quality submissions this year, the workshop will also present seven peer reviewed papers, and six refereed poster papers. Of the seven presented papers, three will be presented as full papers and four as short papers. These papers and posters cover a number of themes, including: approaches to teaching databases, e.g. group centered and problem based learning; use of novel case studies, e.g. forensics and XML data; techniques and approaches for improving teaching and student learning processes; assessment techniques, e.g. peer review; methods for improving students abilities to develop database queries and develop E-R diagrams; and e-learning platforms for supporting teaching and learning

Ontology of core data mining entities

In this article, we present OntoDM-core, an ontology of core data mining entities. OntoDM-core defines themost essential datamining entities in a three-layered ontological structure comprising of a specification, an implementation and an application layer. It provides a representational framework for the description of mining structured data, and in addition provides taxonomies of datasets, data mining tasks, generalizations, data mining algorithms and constraints, based on the type of data. OntoDM-core is designed to support a wide range of applications/use cases, such as semantic annotation of data mining algorithms, datasets and results; annotation of QSAR studies in the context of drug discovery investigations; and disambiguation of terms in text mining. The ontology has been thoroughly assessed following the practices in ontology engineering, is fully interoperable with many domain resources and is easy to extend