Computing and Information Systems - Research Publications
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ItemMUSTANG: A multiple structural alignment algorithm(WILEY, 2006-08-15)Multiple structural alignment is a fundamental problem in structural genomics. In this article, we define a reliable and robust algorithm, MUSTANG (MUltiple STructural AligNment AlGorithm), for the alignment of multiple protein structures. Given a set of protein structures, the program constructs a multiple alignment using the spatial information of the C(alpha) atoms in the set. Broadly based on the progressive pairwise heuristic, this algorithm gains accuracy through novel and effective refinement phases. MUSTANG reports the multiple sequence alignment and the corresponding superposition of structures. Alignments generated by MUSTANG are compared with several handcurated alignments in the literature as well as with the benchmark alignments of 1033 alignment families from the HOMSTRAD database. The performance of MUSTANG was compared with DALI at a pairwise level, and with other multiple structural alignment tools such as POSA, CE-MC, MALECON, and MultiProt. MUSTANG performs comparably to popular pairwise and multiple structural alignment tools for closely related proteins, and performs more reliably than other multiple structural alignment methods on hard data sets containing distantly related proteins or proteins that show conformational changes.
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ItemThe island confinement method for reducing search space in local search methods(SPRINGER, 2007-12)
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ItemOptimal sum-of-pairs multiple sequence alignment using incremental Carrillo and Lipman bounds(MARY ANN LIEBERT, INC, 2006-04)Alignment of sequences is an important routine in various areas of science, notably molecular biology. Multiple sequence alignment is a computationally hard optimization problem which involves the consideration of different possible alignments in order to find an optimal one, given a measure of goodness of alignments. Dynamic programming algorithms are generally well suited for the search of optimal alignments, but are constrained by unwieldy space requirements for large numbers of sequences. Carrillo and Lipman devised a method that helps to reduce the search space for an optimal alignment under a sum-of-pairs measure using bounds on the scores of its pairwise projections. In this paper, we generalize Carrillo and Lipman bounds and demonstrate a novel approach for finding optimal sum-of-pairs multiple alignments that allows incremental pruning of the optimal alignment search space. This approach can result in a drastic pruning of the final search space polytope (where we search for the optimal alignment) when compared to Carrillo and Lipman's approach and hence allows many runs that are not feasible with the original method.
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ItemSolving set constraint satisfaction problems using ROBDDS(AI ACCESS FOUNDATION, 2005)In this paper we present a new approach to modeling finite set domain constraint problems using Reduced Ordered Binary Decision Diagrams (ROBDDs). We show that it is possible to construct an efficient set domain propagator which compactly represents many set domains and set constraints using ROBDDs. We demonstrate that the ROBDD-based approach provides unprecedented flexibility in modeling constraint satisfaction problems, leading to performance improvements. We also show that the ROBDD-based modeling approach can be extended to the modeling of integer and multiset constraint problems in a straightforward manner. Since domain propagation is not always practical, we also show how to incorporate less strict consistency notions into the ROBDD framework, such as set bounds, cardinality bounds and lexicographic bounds consistency. Finally, we present experimental results that demonstrate the ROBDD-based solver performs better than various more conventional constraint solvers on several standard set constraint problems.
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ItemDynamic programming to minimize the maximum number of open stacks(INFORMS, 2007-01-01)We give a dynamic-programming solution to the problem of minimizing the maximum number of open stacks. Starting from a call-based dynamic program, we show a number of ways to improve the dynamic-programming search, preprocess the problem to simplify it, and determine lower and upper bounds. We then explore a number of search strategies for reducing the search space. The final dynamic-programming solution is, we believe, highly effective.
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ItemExploration of Networks Using Overview plus Detail with Constraint-based Cooperative Layout(IEEE COMPUTER SOC, 2008)A standard approach to large network visualization is to provide an overview of the network and a detailed view of a small component of the graph centred around a focal node. The user explores the network by changing the focal node in the detailed view or by changing the level of detail of a node or cluster. For scalability, fast force-based layout algorithms are used for the overview and the detailed view. However, using the same layout algorithm in both views is problematic since layout for the detailed view has different requirements to that in the overview. Here we present a model in which constrained graph layout algorithms are used for layout in the detailed view. This means the detailed view has high-quality layout including sophisticated edge routing and is customisable by the user who can add placement constraints on the layout. Scalability is still ensured since the slower layout techniques are only applied to the small subgraph shown in the detailed view. The main technical innovations are techniques to ensure that the overview and detailed view remain synchronized, and modifying constrained graph layout algorithms to support smooth, stable layout. The key innovation supporting stability are new dynamic graph layout algorithms that preserve the topology or structure of the network when the user changes the focus node or the level of detail by in situ semantic zooming. We have built a prototype tool and demonstrate its use in two application domains, UML class diagrams and biological networks.
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ItemRemoving propagation redundant constraints in redundant modeling(ASSOC COMPUTING MACHINERY, 2007)A widely adopted approach to solving constraint satisfaction problems combines systematic tree search with various degrees of constraint propagation for pruning the search space. One common technique to improve the execution efficiency is to add redundant constraints, which are constraints logically implied by others in the problem model. However, some redundant constraints are propagation redundant and hence do not contribute additional propagation information to the constraint solver. Redundant constraints arise naturally in the process of redundant modeling where two models of the same problem are connected and combined through channeling constraints. In this paper, we give general theorems for proving propagation redundancy of one constraint with respect to channeling constraints and constraints in the other model. We illustrate, on problems from CSPlib (http://www.csplib.org), how detecting and removing propagation redundant constraints in redundant modeling can speed up search by several order of magnitudes.