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

Engineering simulations for cancer systems biology

Computer simulation can be used to inform in vivo and in vitro experimentation, enabling rapid, low-cost hypothesis generation and directing experimental design in order to test those hypotheses. In this way, in silico models become a scientific instrument for investigation, and so should be developed to high standards, be carefully calibrated and their findings presented in such that they may be reproduced. Here, we outline a framework that supports developing simulations as scientific instruments, and we select cancer systems biology as an exemplar domain, with a particular focus on cellular signalling models. We consider the challenges of lack of data, incomplete knowledge and modelling in the context of a rapidly changing knowledge base. Our framework comprises a process to clearly separate scientific and engineering concerns in model and simulation development, and an argumentation approach to documenting models for rigorous way of recording assumptions and knowledge gaps. We propose interactive, dynamic visualisation tools to enable the biological community to interact with cellular signalling models directly for experimental design. There is a mismatch in scale between these cellular models and tissue structures that are affected by tumours, and bridging this gap requires substantial computational resource. We present concurrent programming as a technology to link scales without losing important details through model simplification. We discuss the value of combining this technology, interactive visualisation, argumentation and model separation to support development of multi-scale models that represent biologically plausible cells arranged in biologically plausible structures that model cell behaviour, interactions and response to therapeutic interventions

GraphCombEx: A Software Tool for Exploration of Combinatorial Optimisation Properties of Large Graphs

We present a prototype of a software tool for exploration of multiple combinatorial optimisation problems in large real-world and synthetic complex networks. Our tool, called GraphCombEx (an acronym of Graph Combinatorial Explorer), provides a unified framework for scalable computation and presentation of high-quality suboptimal solutions and bounds for a number of widely studied combinatorial optimisation problems. Efficient representation and applicability to large-scale graphs and complex networks are particularly considered in its design. The problems currently supported include maximum clique, graph colouring, maximum independent set, minimum vertex clique covering, minimum dominating set, as well as the longest simple cycle problem. Suboptimal solutions and intervals for optimal objective values are estimated using scalable heuristics. The tool is designed with extensibility in mind, with the view of further problems and both new fast and high-performance heuristics to be added in the future. GraphCombEx has already been successfully used as a support tool in a number of recent research studies using combinatorial optimisation to analyse complex networks, indicating its promise as a research software tool

Knowledge Integration and Diffusion: Measures and Mapping of Diversity and Coherence

I present a framework based on the concepts of diversity and coherence for the analysis of knowledge integration and diffusion. Visualisations that help understand insights gained are also introduced. The key novelty offered by this framework compared to previous approaches is the inclusion of cognitive distance (or proximity) between the categories that characterise the body of knowledge under study. I briefly discuss the different methods to map the cognitive dimension

PolyTB: a genomic variation map for Mycobacterium tuberculosis

Tuberculosis (TB) caused by Mycobacterium tuberculosis (Mtb) is the second major cause of death from an infectious disease worldwide. Recent advances in DNA sequencing are leading to the ability to generate whole genome information in clinical isolates of M. tuberculosis complex (MTBC). The identification of informative genetic variants such as phylogenetic markers and those associated with drug resistance or virulence will help barcode Mtb in the context of epidemiological, diagnostic and clinical studies. Mtb genomic datasets are increasingly available as raw sequences, which are potentially difficult and computer intensive to process, and compare across studies. Here we have processed the raw sequence data (>1500 isolates, eight studies) to compile a catalogue of SNPs (n = 74,039, 63% non-synonymous, 51.1% in more than one isolate, i.e. non-private), small indels (n = 4810) and larger structural variants (n = 800). We have developed the PolyTB web-based tool (http://pathogenseq.lshtm.ac.uk/polytb) to visualise the resulting variation and important meta-data (e.g. in silico inferred strain-types, location) within geographical map and phylogenetic views. This resource will allow researchers to identify polymorphisms within candidate genes of interest, as well as examine the genomic diversity and distribution of strains. PolyTB source code is freely available to researchers wishing to develop similar tools for their pathogen of interest

Visualisation, Story And Metaphor As Tools To Build Self-Belief And Moral Awareness. An Ethnographic Case Study With Disengaged Pupils.

This case study of the Swindon Youth Empowerment Project 2001-2007, explores personal and social transformations when young people are encouraged to talk through their life choices conceptually using visualisation, symbol and metaphor. This educational project was designed to empower disaffected pupils in urban schools who are failing academically. They are referred to as ‘dispirited’ as they lacked motivation and ambition. The SYEP project is unique in that the procedure was created by the team and has no direct parallels. The fieldwork took place over three years, 2004-2007 with the researcher working as ethnographer as an outsider to the project. Data collection has included ethnographic observations, of training and events, and planning meetings. Interviews were conducted, group and individual pupils, teachers and learning mentors. The research drew on naturalistic data of the pupils involved, taken before, during and after the intervention. In doing so the team were trained to become evaluators and researchers. The researcher was allowed access to the work in order to encourage a long-term culture of evaluation, in schools as well as in the project. The research used a range of qualitative and ethnographic data collection methods and encouraged co-researcher dialogue. The analytical process was interpretative. The research demonstrates a clear effect on some of the young people involved. It reveals a range of factors contributing to this success. It also discusses the learning and development processes of the project team, including the process by which evaluation was improved and a future action plan is set. It locates the benefits of the project in relation to theoretical discussions about holistic education, self-belief, emotional literacy and wellbeing, and therapeutic approaches. It argues that young people can transcend their limited world view, learning to see themselves differently as people with energy, potential, compassion and the ability to affect positive change. In this they can reach out to others and with others, building moral understanding and cascading positive attitudes and energies to those around them

Adaptive data communication interface: a user-centric visual data interpretation framework

In this position paper, we present ideas about creating a next generation framework towards an adaptive interface for data communication and visualisation systems. Our objective is to develop a system that accepts large data sets as inputs and provides user-centric, meaningful visual information to assist owners to make sense of their data collection. The proposed framework comprises four stages: (i) the knowledge base compilation, where we search and collect existing state-of-the-art visualisation techniques per domain and user preferences; (ii) the development of the learning and inference system, where we apply artificial intelligence techniques to learn, predict and recommend new graphic interpretations (iii) results evaluation; and (iv) reinforcement and adaptation, where valid outputs are stored in our knowledge base and the system is iteratively tuned to address new demands. These stages, as well as our overall vision, limitations and possible challenges are introduced in this article. We also discuss further extensions of this framework for other knowledge discovery tasks

Knowledge Discovery in Databases: An Information Retrieval Perspective

The current trend of increasing capabilities in data generation and collection has resulted in an urgent need for data mining applications, also called knowledge discovery in databases. This paper identifies and examines the issues involved in extracting useful grains of knowledge from large amounts of data. It describes a framework to categorise data mining systems. The author also gives an overview of the issues pertaining to data pre processing, as well as various information gathering methodologies and techniques. The paper covers some popular tools such as classification, clustering, and generalisation. A summary of statistical and machine learning techniques used currently is also provided

Big data analytics:Computational intelligence techniques and application areas

Big Data has significant impact in developing functional smart cities and supporting modern societies. In this paper, we investigate the importance of Big Data in modern life and economy, and discuss challenges arising from Big Data utilization. Different computational intelligence techniques have been considered as tools for Big Data analytics. We also explore the powerful combination of Big Data and Computational Intelligence (CI) and identify a number of areas, where novel applications in real world smart city problems can be developed by utilizing these powerful tools and techniques. We present a case study for intelligent transportation in the context of a smart city, and a novel data modelling methodology based on a biologically inspired universal generative modelling approach called Hierarchical Spatial-Temporal State Machine (HSTSM). We further discuss various implications of policy, protection, valuation and commercialization related to Big Data, its applications and deployment