High-throughput Binding Affinity Calculations at Extreme Scales

Resistance to chemotherapy and molecularly targeted therapies is a major factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be linked to genetic changes in target proteins, either pre-existing or evolutionarily selected during treatment. Key to overcoming this challenge is an understanding of the molecular determinants of drug binding. Using multi-stage pipelines of molecular simulations we can gain insights into the binding free energy and the residence time of a ligand, which can inform both stratified and personal treatment regimes and drug development. To support the scalable, adaptive and automated calculation of the binding free energy on high-performance computing resources, we introduce the High- throughput Binding Affinity Calculator (HTBAC). HTBAC uses a building block approach in order to attain both workflow flexibility and performance. We demonstrate close to perfect weak scaling to hundreds of concurrent multi-stage binding affinity calculation pipelines. This permits a rapid time-to-solution that is essentially invariant of the calculation protocol, size of candidate ligands and number of ensemble simulations. As such, HTBAC advances the state of the art of binding affinity calculations and protocols

A systematic review of speech recognition technology in health care

BACKGROUND To undertake a systematic review of existing literature relating to speech recognition technology and its application within health care. METHODS A systematic review of existing literature from 2000 was undertaken. Inclusion criteria were: all papers that referred to speech recognition (SR) in health care settings, used by health professionals (allied health, medicine, nursing, technical or support staff), with an evaluation or patient or staff outcomes. Experimental and non-experimental designs were considered. Six databases (Ebscohost including CINAHL, EMBASE, MEDLINE including the Cochrane Database of Systematic Reviews, OVID Technologies, PreMED-LINE, PsycINFO) were searched by a qualified health librarian trained in systematic review searches initially capturing 1,730 references. Fourteen studies met the inclusion criteria and were retained. RESULTS The heterogeneity of the studies made comparative analysis and synthesis of the data challenging resulting in a narrative presentation of the results. SR, although not as accurate as human transcription, does deliver reduced turnaround times for reporting and cost-effective reporting, although equivocal evidence of improved workflow processes. CONCLUSIONS SR systems have substantial benefits and should be considered in light of the cost and selection of the SR system, training requirements, length of the transcription task, potential use of macros and templates, the presence of accented voices or experienced and in-experienced typists, and workflow patterns.Funding for this study was provided by the University of Western Sydney. NICTA is funded by the Australian Government through the Department of Communications and the Australian Research Council through the ICT Centre of Excellence Program. NICTA is also funded and supported by the Australian Capital Territory, the New South Wales, Queensland and Victorian Governments, the Australian National University, the University of New South Wales, the University of Melbourne, the University of Queensland, the University of Sydney, Griffith University, Queensland University of Technology, Monash University and other university partners

A survey of QoS-aware web service composition techniques

Web service composition can be briefly described as the process of aggregating services with disparate functionalities into a new composite service in order to meet increasingly complex needs of users. Service composition process has been accurate on dealing with services having disparate functionalities, however, over the years the number of web services in particular that exhibit similar functionalities and varying Quality of Service (QoS) has significantly increased. As such, the problem becomes how to select appropriate web services such that the QoS of the resulting composite service is maximized or, in some cases, minimized. This constitutes an NP-hard problem as it is complicated and difficult to solve. In this paper, a discussion of concepts of web service composition and a holistic review of current service composition techniques proposed in literature is presented. Our review spans several publications in the field that can serve as a road map for future research

Toward high-content/high-throughput imaging and analysis of embryonic morphogenesis

In vivo study of embryonic morphogenesis tremendously benefits from recent advances in live microscopy and computational analyses. Quantitative and automated investigation of morphogenetic processes opens the field to high-content and high-throughput strategies. Following experimental workflow currently developed in cell biology, we identify the key challenges for applying such strategies in developmental biology. We review the recent progress in embryo preparation and manipulation, live imaging, data registration, image segmentation, feature computation, and data mining dedicated to the study of embryonic morphogenesis. We discuss a selection of pioneering studies that tackled the current methodological bottlenecks and illustrated the investigation of morphogenetic processes in vivo using quantitative and automated imaging and analysis of hundreds or thousands of cells simultaneously, paving the way for high-content/high-throughput strategies and systems analysis of embryonic morphogenesis