10712046
Algorithms for identifying protein cross-links via tandem mass spectrometry
Cross-linking technology combined with tandem mass spectrometry (MS-MS) is a powerful method that provides a rapid solution to the discovery of protein-protein interactions and protein structures. We studied the problem of detecting cross-linked peptides and cross-linked amino acids from tandem mass spectral data. Our method consists of two steps: the first step finds two protein subsequences whose mass sum equals a given mass measured from the mass spectrometry; and the second step finds the best cross-linked amino acids in these two peptide sequences that are optimally correlated to a given tandem mass spectrum. We designed fast and space-efficient algorithms for these two steps, and implemented and tested them on experimental data of cross-linked Hemoglobin proteins.
2822926
Sorting with Fixed-length Reversals
Abstract A popular puzzle TOP-SPIN consists of a permutation of 20 numbered disks on an oval track, with a turnstile capable of reversing a string of 4 consecutive disks. The goal is to sort the disks into identity permutation using reversals. We consider the more general case of sorting n element permutations with a turnstile of size k. The problem of computing the reversal distances is of considerable importance in reconstructing the evolutionary history of the genome. The minimum reversal sequence sorting the one genome to another corresponds to the most likely evolutionary path between them. We give a complete solution for all n and k, of the number of equivalence classes of n-permutations under k-reversal, for both permutations and circular permutations. We also prove the upper and lower bounds on the reversal distances between two permutations.
52802682
Inferring domain-domain interactions from protein-protein interactions
Protein-protein interactions are important events in cellular and biochemical processes within a cell. Several researchers have undertaken the task of analyzing protein-protein interactions covering all genes of an organism by using yeast two-hybrid assays. Protein-protein interactions involve physical interactions between protein domains. Therefore, understanding protein interactions at the domain level gives a global view of the protein interaction network, and possibly extends functions of proteins. In this study, we present a Maximum Likelihood approach to infer domain-domain interactions from the 5719 yeast protein-protein interactions obtained in the high throughput two-hybrid experiments by Uetz et al., 2000 and Ito et al., 2001. The accuracies of our predictions are measured at the protein level. Our study includes the following three results: (1) using the inferred domain-domain interactions, we predict interactions between proteins and achieve 39.0% specificity and 79.7% sensitivity; (2) our predicted protein-protein interactions have a significant overlap with the MIPS(http://mips.gfs.de) protein-protein interactions obtained by methods other than the two-hybrid systems; and (3) the mean correlation coefficient of the gene expression profiles for our predicted interacting pairs is significantly higher than that for random pairs as well as that of interacting pairs in Uetz's and Ito's experimental data. Our method has shown robustness in analyzing incomplete data sets and dealing with various experimental errors. We find several novel protein-protein interactions such as RPS0A interacting with APG17 and TAF40 interacting with SPT3, which are consistent with the functions of the proteins.
1201195
Prediction of Protein Function Using Protein-Protein Interaction Data
Assigning functions to novel proteins is one of the most important problems in the post-genomic era. Several approaches have been applied to this problem, including analyzing gene expression patterns, phylogenetic profiles, protein fusions and protein-protein interactions. We develop a novel approach that applies the theory of Markov random fields to infer a protein's functions using protein-protein interaction data and the functional annotations of its interaction protein partners. For each function of interest and a protein, we predict the probability that the protein has that function using Bayesian approaches. Unlike in other available approaches for protein annotation where a protein has or does not have a function of interest, we give a probability for having the function. This probability indicates how confident we are about the prediction. We apply our method to predict cellular functions (43 categories including a category "others") for yeast proteins defined in the Yeast Proteome Database (YPD), using the protein-protein interaction data from the Munich Information Center for Protein Sequences (MIPS, http://mips.gsf.de). We show that our approach outperforms other available methods for function prediction based on protein interaction data.
17774823
Scalable Partitioning and Exploration of Chemical Spaces Using Geometric Hashing
Virtual screening (VS) has become a preferred tool to augment high-throughput screening(1) and determine new leads in the drug discovery process. The core of a VS informatics pipeline includes several data mining algorithms that work on huge databases of chemical compounds containing millions of molecular structures and their associated data. Thus, scaling traditional applications such as classification, partitioning, and outlier detection for huge chemical data sets without a significant loss in accuracy is very important. In this paper, we introduce a data mining framework built on top of a recently developed fast approximate nearest-neighbor-finding algorithm(2) called locality-sensitive hashing (LSH) that can be used to mine huge chemical spaces in a scalable fashion using very modest computational resources. The core LSH algorithm hashes chemical descriptors so that points close to each other in the descriptor space are also close to each other in the hashed space. Using this data structure, one can perform approximate nearest-neighbor searches very quickly, in sublinear time. We validate the accuracy and performance of our framework on three real data sets of sizes ranging from 4337 to 249 071 molecules. Results indicate that the identification of nearest neighbors using the LSH algorithm is at least 2 orders of magnitude faster than the traditional k-nearest-neighbor method and is over 94% accurate for most query parameters. Furthermore, when viewed as a data-partitioning procedure, the LSH algorithm lends itself to easy parallelization of nearest-neighbor classification or regression. We also apply our framework to detect outlying (diverse) compounds in a given chemical space; this algorithm is extremely rapid in determining whether a compound is located in a sparse region of chemical space or not, and it is quite accurate when compared to results obtained using principal-component-analysis-based heuristics.
8315237
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions
Traditional quantitative structure-activity relationship (QSAR) models aim to capture global structure-activity trends present in a data set. In many situations, there may be groups of molecules which exhibit a specific set of features which relate to their activity or inactivity. Such a group of features can be said to represent a local structure-activity relationship. Traditional QSAR models may not recognize such local relationships. In this work, we investigate the use of local lazy regression (LLR), which obtains a prediction for a query molecule using its local neighborhood, rather than considering the whole data set. This modeling approach is especially useful for very large data sets because no a priori model need be built. We applied the technique to three biological data sets. In the first case, the root-mean-square error (RMSE) for an external prediction set was 0.94 log units versus 0.92 log units for the global model. However, LLR was able to characterize a specific group of anomalous molecules with much better accuracy (0.64 log units versus 0.70 log units for the global model). For the second data set, the LLR technique resulted in a decrease in RMSE from 0.36 log units to 0.31 log units for the external prediction set. In the third case, we obtained an RMSE of 2.01 log units versus 2.16 log units for the global model. In all cases, LLR led to a few observations being poorly predicted compared to the global model. We present an analysis of why this was observed and possible improvements to the local regression approach.
16174340
A new encryption algorithm for image cryptosystems
Abstract There are two major differences of the characteristics of the text data and image data. One difference is that the size of image data is usually much larger than that of text data. The other is that plain data rarely permit loss when a compression technique is used, but image data do. In this paper, we design an efficient cryptosystem for images. Our method is based on vector quantization, which is one of the popular image compression techniques. Our method can achieve the following two goals. One goal is to design a high security image cryptosystem. The other goal is to reduce computational complexity of the encryption and decryption algorithms.
33188963
Improving the quality of classification trees via restructuring
The classification-hierarchy table developed by Chen and Poon (1996) provides a systematic approach to construct classification trees from given sets of classifications and their associated classes. The paper enhances their study by defining a metric to measure the "quality" of a classification tree, and providing an algorithm to improve this quality.
8131087
Multipath-Based Multicasting Strategies for Wormhole-Routed Star Graph Interconnection Networks
The star graph interconnection network has been recognized as an attractive alternative to the popular hypercube network. In this paper, we present a multipath-based multicast routing model for wormholerouted star graph networks, propose two efficient multipath routing schemes, and contrast the performance of the proposed schemes with the performance of the scheme presented in our previous work. Both of the two proposed schemes have been proven to be deadlock-free. The first scheme, simplemultipath routing, uses multiple independent paths for concurrent multicasting. The second scheme, two-phase multipath routing, includes two phases: source-to-relay and relay-to-destination. For each phase, multicasting is carried out using simple multipath routing. Experimental results show that, for short and medium messages with small message startup latencies, the proposed schemes reduce multicast latency more efficiently than other schemes.
31267474
Skewed Data Partition and Alignment Techniques for Compiling Programs on Distributed Memory Multicomputers
Minimizing data communication over processors is the key to compile programs for distributed memory multicomputers. In this paper, we propose new data partition and alignment techniques for partitioning and aligning data arrays with a program in a way of minimizing communication over processors. We use skewed alignment instead of the dimension-ordered alignment techniques to align data arrays. By developing the skewed scheme, we can solve more complex programs with minimized data communication than that of the dimension-ordered scheme. Finally, the experimental results show that our proposed scheme has more opportunities to align data arrays such that data communications over processors can be minimized.
13146679
A Broadcasting Algorithm in Star Graph Interconnection Networks