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.
53305092
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. An interchain cross-link between two beta subunits was found in two tandem mass spectra. The length of the cross-linker (7.7 A) is very close to the actual distance (8.18 A) obtained from the molecular structure in PDB.
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.
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.
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.
18209709
Mesostructure from Specularity
We describe a simple and robust method for surface mesostructure acquisition. Our method builds on the observation that specular reflection is a reliable visual cue for surface mesostructure perception. In contrast to most photometric stereo methods, which take specularities as outliers and discard them, we propose a progressive acquisition system that captures a dense specularity field as the only information for mesostructure reconstruction. Our method can efficiently recover surfaces with fine-scale geometric details from complex real-world objects with a wide variety of reflection properties, including translucent, low albedo, and highly specular objects. We show results for a variety of objects including human skin, dried apricot, orange, jelly candy, black leather and dark chocolate.
29539871
On the effectiveness of classification trees for test case construction
Abstract The notion of the classification-hierarchy table and the classification-tree construction algorithm provide a systematic approach to the construction of classification trees from given sets of classifications and their associated classes. Using classification trees, the set of all possible test cases can be constructed from functional specifications. This paper extends their study by introducing a metric to measure the effectiveness of a classification tree with respect to the construction of test cases, and providing ways to improve this effectiveness.
1214419
On the Axiomatizability of Priority
This paper studies the equational theory of bisimulation equivalence over the process algebra BCCSP extended with the priority operator of Baeten, Bergstra and Klop. It is proven that, in the presence of an infinite set of actions, bisimulation equivalence has no finite, sound, ground-complete equational axiomatization over that language. This negative result applies even if the syntax is extended with an arbitrary collection of auxiliary operators, and motivates the study of axiomatizations using conditional equations. In the presence of an infinite set of actions, it is shown that, in general, bisimulation equivalence has no finite, sound, ground-complete axiomatization consisting of conditional equations over BCCSP. Sufficient conditions on the priority structure over actions are identified that lead to a finite, ground-complete axiomatization of bisimulation equivalence using conditional equations