Optimal multiple sequence alignment by dynamic programming, like many highly dimensional scientific computing problems, has failed to benefit from the improvements in computing performance brought about by multi-processor systems, due to the lack of suitable scheme to manage partitioning and dependencies. A scheme for parallel implementation of the dynamic programming multiple sequence alignment is presented, based on a peer to peer design and a multidimensional array indexing method. This design results in up to 5-fold improvement compared to a previously described master/slave design, and scales favourably with the number of processors used. This study demonstrates an approach for parallelising multi-dimensional dynamic programming and similar algorithms utilizing multi-processor architectures.

BackgroundThe intra- and inter-species genetic diversity of bacteria and the absence of ‘reference’, or the most representative, sequences of individual species present a significant challenge for sequence-based identification. The aims of this study were to determine the utility, and compare the performance of several clustering and classification algorithms to identify the species of 364 sequences of 16S rRNA gene with a defined species in GenBank, and 110 sequences of 16S rRNA gene with no defined species, all within the genus Nocardia.MethodsA total of 364 16S rRNA gene sequences of Nocardia species were studied. In addition, 110 16S rRNA gene sequences assigned only to the Nocardia genus level at the time of submission to GenBank were used for machine learning classification experiments. Different clustering algorithms were compared with a novel algorithm or the linear mapping (LM) of the distance matrix. Principal Components Analysis was used for the dimensionality reduction and visualization.ResultsThe LM algorithm achieved the highest performance and classified the set of 364 16S rRNA sequences into 80 clusters, the majority of which (83.52%) corresponded with the original species. The most representative 16S rRNA sequences for individual Nocardia species have been identified as ‘centroids’ in respective clusters from which the distances to all other sequences were minimized; 110 16S rRNA gene sequences with identifications recorded only at the genus level were classified using machine learning methods. Simple kNN machine learning demonstrated the highest performance and classified Nocardia species sequences with an accuracy of 92.7% and a mean frequency of 0.578.ConclusionThe identification of centroids of 16S rRNA gene sequence clusters using novel distance matrix clustering enables the identification of the most representative sequences for each individual species of Nocardia and allows the quantitation of inter- and intra-species variability.

Distributed applications running on a large cluster environment, such as the cloud instances will have shorter execution time. However, the application might suffer from sudden termination due to unpredicted computing node failures, thus loosing the whole computation. Checkpoint/restart is a fault tolerance technique used to solve this problem. In this work we evaluated the performance of two of the most commonly used checkpoint/restart techniques (Distributed Multithreaded Checkpointing (DMTCP) and Berkeley Lab Checkpoint/Restart library (BLCR) integrated into the OpenMPI framework). We aimed to test their validity and evaluate their performance in both local and Amazon Elastic Compute Cloud (EC2) environments. The experiments were conducted on Amazon EC2 as a well-known proprietary cloud computing service provider.Results obtained were reported and compared to evaluate checkpoint and restart time values, data scalability and compute processes scalability. The findings proved that DMTCP performs better than BLCR for checkpoint and restart speed, data scalability and compute processes scalability experiments.

BackgroundComparative genomics has put additional demands on the assessment of similarity between sequences and their clustering as means for classification. However, defining the optimal number of clusters, cluster density and boundaries for sets of potentially related sequences of genes with variable degrees of polymorphism remains a significant challenge. The aim of this study was to develop a method that would identify the cluster centroids and the optimal number of clusters for a given sensitivity level and could work equally well for the different sequence datasets.ResultsA novel method that combines the linear mapping hash function and multiple sequence alignment (MSA) was developed. This method takes advantage of the already sorted by similarity sequences from the MSA output, and identifies the optimal number of clusters, clusters cut-offs, and clusters centroids that can represent reference gene vouchers for the different species. The linear mapping hash function can map an already ordered by similarity distance matrix to indices to reveal gaps in the values around which the optimal cut-offs of the different clusters can be identified. The method was evaluated using sets of closely related (16S rRNA gene sequences of Nocardia species) and highly variable (VP1 genomic region of Enterovirus 71) sequences and outperformed existing unsupervised machine learning clustering methods and dimensionality reduction methods. This method does not require prior knowledge of the number of clusters or the distance between clusters, handles clusters of different sizes and shapes, and scales linearly with the dataset.ConclusionsThe combination of MSA with the linear mapping hash function is a computationally efficient way of gene sequence clustering and can be a valuable tool for the assessment of similarity, clustering of different microbial genomes, identifying reference sequences, and for the study of evolution of bacteria and viruses.