Multi-level algorithms for modularity clustering

Modularity is one of the most widely used quality measures for graph clusterings. Maximizing modularity is NP-hard, and the runtime of exact algorithms is prohibitive for large graphs. A simple and effective class of heuristics coarsens the graph by iteratively merging clusters (starting from singletons), and optionally refines the resulting clustering by iteratively moving individual vertices between clusters. Several heuristics of this type have been proposed in the literature, but little is known about their relative performance. This paper experimentally compares existing and new coarsening- and refinement-based heuristics with respect to their effectiveness (achieved modularity) and efficiency (runtime). Concerning coarsening, it turns out that the most widely used criterion for merging clusters (modularity increase) is outperformed by other simple criteria, and that a recent algorithm by Schuetz and Caflisch is no improvement over simple greedy coarsening for these criteria. Concerning refinement, a new multi-level algorithm is shown to produce significantly better clusterings than conventional single-level algorithms. A comparison with published benchmark results and algorithm implementations shows that combinations of coarsening and multi-level refinement are competitive with the best algorithms in the literature.Comment: 12 pages, 10 figures, see http://www.informatik.tu-cottbus.de/~rrotta/ for downloading the graph clustering softwar

Image classification by visual bag-of-words refinement and reduction

This paper presents a new framework for visual bag-of-words (BOW) refinement and reduction to overcome the drawbacks associated with the visual BOW model which has been widely used for image classification. Although very influential in the literature, the traditional visual BOW model has two distinct drawbacks. Firstly, for efficiency purposes, the visual vocabulary is commonly constructed by directly clustering the low-level visual feature vectors extracted from local keypoints, without considering the high-level semantics of images. That is, the visual BOW model still suffers from the semantic gap, and thus may lead to significant performance degradation in more challenging tasks (e.g. social image classification). Secondly, typically thousands of visual words are generated to obtain better performance on a relatively large image dataset. Due to such large vocabulary size, the subsequent image classification may take sheer amount of time. To overcome the first drawback, we develop a graph-based method for visual BOW refinement by exploiting the tags (easy to access although noisy) of social images. More notably, for efficient image classification, we further reduce the refined visual BOW model to a much smaller size through semantic spectral clustering. Extensive experimental results show the promising performance of the proposed framework for visual BOW refinement and reduction

Towards Reliable Automatic Protein Structure Alignment

A variety of methods have been proposed for structure similarity calculation, which are called structure alignment or superposition. One major shortcoming in current structure alignment algorithms is in their inherent design, which is based on local structure similarity. In this work, we propose a method to incorporate global information in obtaining optimal alignments and superpositions. Our method, when applied to optimizing the TM-score and the GDT score, produces significantly better results than current state-of-the-art protein structure alignment tools. Specifically, if the highest TM-score found by TMalign is lower than (0.6) and the highest TM-score found by one of the tested methods is higher than (0.5), there is a probability of (42%) that TMalign failed to find TM-scores higher than (0.5), while the same probability is reduced to (2%) if our method is used. This could significantly improve the accuracy of fold detection if the cutoff TM-score of (0.5) is used. In addition, existing structure alignment algorithms focus on structure similarity alone and simply ignore other important similarities, such as sequence similarity. Our approach has the capacity to incorporate multiple similarities into the scoring function. Results show that sequence similarity aids in finding high quality protein structure alignments that are more consistent with eye-examined alignments in HOMSTRAD. Even when structure similarity itself fails to find alignments with any consistency with eye-examined alignments, our method remains capable of finding alignments highly similar to, or even identical to, eye-examined alignments.Comment: Peer-reviewed and presented as part of the 13th Workshop on Algorithms in Bioinformatics (WABI2013

From Nonspecific DNA–Protein Encounter Complexes to the Prediction of DNA–Protein Interactions

©2009 Gao, Skolnick. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.doi:10.1371/journal.pcbi.1000341DNA–protein interactions are involved in many essential biological activities. Because there is no simple mapping code between DNA base pairs and protein amino acids, the prediction of DNA–protein interactions is a challenging problem. Here, we present a novel computational approach for predicting DNA-binding protein residues and DNA–protein interaction modes without knowing its specific DNA target sequence. Given the structure of a DNA-binding protein, the method first generates an ensemble of complex structures obtained by rigid-body docking with a nonspecific canonical B-DNA. Representative models are subsequently selected through clustering and ranking by their DNA–protein interfacial energy. Analysis of these encounter complex models suggests that the recognition sites for specific DNA binding are usually favorable interaction sites for the nonspecific DNA probe and that nonspecific DNA–protein interaction modes exhibit some similarity to specific DNA–protein binding modes. Although the method requires as input the knowledge that the protein binds DNA, in benchmark tests, it achieves better performance in identifying DNA-binding sites than three previously established methods, which are based on sophisticated machine-learning techniques. We further apply our method to protein structures predicted through modeling and demonstrate that our method performs satisfactorily on protein models whose root-mean-square Ca deviation from native is up to 5 Å from their native structures. This study provides valuable structural insights into how a specific DNA-binding protein interacts with a nonspecific DNA sequence. The similarity between the specific DNA–protein interaction mode and nonspecific interaction modes may reflect an important sampling step in search of its specific DNA targets by a DNA-binding protein