The application of Hadoop in structural bioinformatics

The paper reviews the use of the Hadoop platform in structural bioinformatics applications. For structural bioinformatics, Hadoop provides a new framework to analyse large fractions of the Protein Data Bank that is key for high-throughput studies of, for example, protein-ligand docking, clustering of protein-ligand complexes and structural alignment. Specifically we review in the literature a number of implementations using Hadoop of high-throughput analyses and their scalability. We find that these deployments for the most part use known executables called from MapReduce rather than rewriting the algorithms. The scalability exhibits a variable behaviour in comparison with other batch schedulers, particularly as direct comparisons on the same platform are generally not available. Direct comparisons of Hadoop with batch schedulers are absent in the literature but we note there is some evidence that Message Passing Interface implementations scale better than Hadoop. A significant barrier to the use of the Hadoop ecosystem is the difficulty of the interface and configuration of a resource to use Hadoop. This will improve over time as interfaces to Hadoop, e.g. Spark improve, usage of cloud platforms (e.g. Azure and Amazon Web Services (AWS)) increases and standardised approaches such as Workflow Languages (i.e. Workflow Definition Language, Common Workflow Language and Nextflow) are taken up

DHLP 1&2: Giraph based distributed label propagation algorithms on heterogeneous drug-related networks

Background and Objective: Heterogeneous complex networks are large graphs consisting of different types of nodes and edges. The knowledge extraction from these networks is complicated. Moreover, the scale of these networks is steadily increasing. Thus, scalable methods are required. Methods: In this paper, two distributed label propagation algorithms for heterogeneous networks, namely DHLP-1 and DHLP-2 have been introduced. Biological networks are one type of the heterogeneous complex networks. As a case study, we have measured the efficiency of our proposed DHLP-1 and DHLP-2 algorithms on a biological network consisting of drugs, diseases, and targets. The subject we have studied in this network is drug repositioning but our algorithms can be used as general methods for heterogeneous networks other than the biological network. Results: We compared the proposed algorithms with similar non-distributed versions of them namely MINProp and Heter-LP. The experiments revealed the good performance of the algorithms in terms of running time and accuracy.Comment: Source code available for Apache Giraph on Hadoo

Harnessing the Power of Many: Extensible Toolkit for Scalable Ensemble Applications

Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose. We describe the design and implementation of EnTK, characterize its performance and integrate it with two distinct exemplar use cases: seismic inversion and adaptive analog ensembles. We perform nine experiments, characterizing EnTK overheads, strong and weak scalability, and the performance of two use case implementations, at scale and on production infrastructures. We show how EnTK meets the following general requirements: (i) implementing dedicated abstractions to support the description and execution of ensemble applications; (ii) support for execution on heterogeneous computing infrastructures; (iii) efficient scalability up to O(10^4) tasks; and (iv) fault tolerance. We discuss novel computational capabilities that EnTK enables and the scientific advantages arising thereof. We propose EnTK as an important addition to the suite of tools in support of production scientific computing

Structural Bioinformatics and Big Data Analytics: A mini-review

Structural Biology and Structural Bioinformatics are two complementary areas that deal with three dimensional structures of biomolecules. With the advent of high-throughput techniques and automation of identifying structures there is a barrage of data generated currently, which fall under the area of Big Data. In this review, we present examples and current approach to handle massive volume of structural data and some potential applications of Big Data from Structural Bioinformatics perspective.

HPG pore: an efficient and scalable framework for nanopore sequencing data.

BACKGROUND: The use of nanopore technologies is expected to spread in the future because they are portable and can sequence long fragments of DNA molecules without prior amplification. The first nanopore sequencer available, the MinION™ from Oxford Nanopore Technologies, is a USB-connected, portable device that allows real-time DNA analysis. In addition, other new instruments are expected to be released soon, which promise to outperform the current short-read technologies in terms of throughput. Despite the flood of data expected from this technology, the data analysis solutions currently available are only designed to manage small projects and are not scalable. RESULTS: Here we present HPG Pore, a toolkit for exploring and analysing nanopore sequencing data. HPG Pore can run on both individual computers and in the Hadoop distributed computing framework, which allows easy scale-up to manage the large amounts of data expected to result from extensive use of nanopore technologies in the future. CONCLUSIONS: HPG Pore allows for virtually unlimited sequencing data scalability, thus guaranteeing its continued management in near future scenarios. HPG Pore is available in GitHub at http://github.com/opencb/hpg-pore

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