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.
31567164
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. 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, using the protein-protein interaction data from the Munich Information Center for Protein Sequences. We show that our approach outperforms other available methods for function prediction based on protein interaction data.
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.
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.
2057857
Gene-finding via tandem mass spectrometry
We propose a new gene-finding methodology that combines high performance liquid chromatograph (HPLC)-tandem mass spectrometry experiments with a fast computer algorithm to locate coding regions and introns. Proteins are first extracted from cells and digested by enzymes, and then the resulting peptides are separated and analyzed by HPLC-tandem mass spectrometry. We designed an algorithm to find DNA coding sequences, corresponding to open reading frames (ORF), in the genome such that their translated amino acid sequences are optimally correlated with these tandem mass spectra. In this algorithm, we also allow one gap, corresponding to an intron, between two DNA coding sequences, such that their concatenation becomes one coding sequence. Finally, the algorithm assembles these candidate coding sequences and introns into gene structures. Our algorithm was implemented to predict genes on 4 contigs with a total of 123 kbps using two sets of simulated digestion- HPLC-tandem mass spectrometry data of 2523 Caenorhabditis elegans Chromosome IV proteins, digested by trypsin and Asp-N respectively. Among 15 annotated genes in the forward strand, all 98 exons are hit by the predicted no-gap coding sequences, and 60 out of 83 introns are correctly predicted. We also tested gene structure prediction in a contig containing 3 genes. Combining splicing site predictions with predicted coding sequences and introns, we found all 3 gene structures.
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.
45004012
Dual-Hamiltonian-path-based multicasting on 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 first address a dual-Hamiltonian-path-based (DHPB) routing model with two virtual channels based on two Hamiltonian paths and a network partitioning strategy for wormhole-routed star graph networks. Then, we propose three efficient multicast routing schemes on basis of such a model. The proposed schemes are network-selection-based (NSB), heuristic-network-selection-based (HNSB), and two-phase heuristic-network-selection-based (TP-HNSB) dual-path routing. All of the three proposed schemes are deadlock-free. Finally, experimental results are given to show our proposed three routing schemes outperform the unicast-based, the Hamiltonian-path, and the single-Hamiltonian-path-based (SHPB) dual-path routing schemes significantly.
45055182
Mining frequent tree-like patterns in large datasets
Sequential pattern mining is crucial to data mining domains. This paper proposes a novel data mining approach for exploring hierarchical tree structures, named tree-like patterns, representing the relationships for a pair of items in a sequence. Using tree-like patterns, the relationships for a pair of items can be identified in terms of the cause and effect. A novel technique that efficiently counts support values for tree-like patterns using a queue structure is proposed. In addition, this paper addresses an efficient scheme for determining the frequency of a tree-like pattern in a sequence using a dynamic programming approach. Each tree-like pattern embedded in a sequence is considered to have a certain valuable meaning or the degree of importance used in different applications. Two addressed formulas are applied to determine the degree of significance for a specific sequence, which denotes the degree of consecutive items in a tree-like pattern for a sequence. The larger the degree of significance a tree-like pattern has, the more the tree-like pattern is compacted in the sequence. The characteristics differentiating the explored patterns from those obtained with other schemes are discussed. A simulation analysis of the proposed data mining approach is utilized to demonstrate its efficacy. Finally, the proposed approach is designed and implemented in a data mining system integrated into a novel e-learning platform.
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.
43913114
Second-generation error concealment for video transport over error-prone channels
Video transport over error-prone channels may result in loss or erroneous decoding of the video data. Error concealment is an effective mechanism to reconstruct the video data. In this paper, we review error-concealment methods and introduce a new framework, which we refer to as second-generation error concealment. All the error-concealment methods reconstruct the lost video data by making use of certain a priori knowledge about the video content. First-generation error concealment builds such a priori in a heuristic manner. The proposed second-generation error concealment builds the a priori by modeling the statistics of the video content explicitly, typically in the region of interest (ROI). Context-based models are trained with the correctly received video data and then used to replenish the lost video data. Trained models capture the statistics of the video content and thus reconstruct the lost video data better than reconstruction by heuristics. A new dynamic model ‘updating principal components’ (UPC) is proposed as a model for second-generation error concealment. UPC can be applied to pixel values to conceal loss of pixel data. In addition, UPC can be applied to motion vectors, which results in ‘updating eigenflows’ (U-Eigenflow), to conceal loss of motion vectors. With UPC applied to both pixel values and motion vectors, hybrid temporal/spatial error concealment can be achieved. The proposed second-generation error-concealment method provides superior performances to first-generation error-concealment methods. Copyright © 2002 John Wiley & Sons, Ltd.
10869493
A dual-hamiltonian-path-based multicasting strategy for wormhole-routed star graph interconnection networks
Multicast is an important collective communication operation on multicomputer systems, in which the same message is delivered from a source node to an arbitrary number of destination nodes. The star graph interconnection network has been recognized as an attractive alternative to the popular hypercube network. In this paper, we first address a dual-hamiltonian-path-based routing model with two virtual channels based on two hamiltonian paths (HPs) and a network partitioning strategy for wormhole-routed star graph networks. Then, we propose three efficient multicast routing schemes on basis of such a model. All of the three proposed schemes are proved deadlock-free. The first scheme, network-selection-based dual-path routing, selects subnetworks that are constructed either by the first HP or by the second HP for dual-path routing. The second one, optimum dual-path routing, selects subnetworks with optimum routing path for dual-path routing. The third scheme, two-phase optimum dual-path routing, includes two phases, source-to-relay and relay-to-destination. Finally, experimental results are given to show that our proposed three routing schemes outperform the unicast-based, the HP, and the single-HP-based dual-path routing schemes significantly.