34,079 research outputs found
Entropy-scaling search of massive biological data
Many datasets exhibit a well-defined structure that can be exploited to
design faster search tools, but it is not always clear when such acceleration
is possible. Here, we introduce a framework for similarity search based on
characterizing a dataset's entropy and fractal dimension. We prove that
searching scales in time with metric entropy (number of covering hyperspheres),
if the fractal dimension of the dataset is low, and scales in space with the
sum of metric entropy and information-theoretic entropy (randomness of the
data). Using these ideas, we present accelerated versions of standard tools,
with no loss in specificity and little loss in sensitivity, for use in three
domains---high-throughput drug screening (Ammolite, 150x speedup), metagenomics
(MICA, 3.5x speedup of DIAMOND [3,700x BLASTX]), and protein structure search
(esFragBag, 10x speedup of FragBag). Our framework can be used to achieve
"compressive omics," and the general theory can be readily applied to data
science problems outside of biology.Comment: Including supplement: 41 pages, 6 figures, 4 tables, 1 bo
Compressing DNA sequence databases with coil
Background: Publicly available DNA sequence databases such as GenBank are large, and are
growing at an exponential rate. The sheer volume of data being dealt with presents serious storage
and data communications problems. Currently, sequence data is usually kept in large "flat files,"
which are then compressed using standard Lempel-Ziv (gzip) compression – an approach which
rarely achieves good compression ratios. While much research has been done on compressing
individual DNA sequences, surprisingly little has focused on the compression of entire databases
of such sequences. In this study we introduce the sequence database compression software coil.
Results: We have designed and implemented a portable software package, coil, for compressing
and decompressing DNA sequence databases based on the idea of edit-tree coding. coil is geared
towards achieving high compression ratios at the expense of execution time and memory usage
during compression – the compression time represents a "one-off investment" whose cost is
quickly amortised if the resulting compressed file is transmitted many times. Decompression
requires little memory and is extremely fast. We demonstrate a 5% improvement in compression
ratio over state-of-the-art general-purpose compression tools for a large GenBank database file
containing Expressed Sequence Tag (EST) data. Finally, coil can efficiently encode incremental
additions to a sequence database.
Conclusion: coil presents a compelling alternative to conventional compression of flat files for the
storage and distribution of DNA sequence databases having a narrow distribution of sequence
lengths, such as EST data. Increasing compression levels for databases having a wide distribution of
sequence lengths is a direction for future work
Scalable Similarity Search for Molecular Descriptors
Similarity search over chemical compound databases is a fundamental task in
the discovery and design of novel drug-like molecules. Such databases often
encode molecules as non-negative integer vectors, called molecular descriptors,
which represent rich information on various molecular properties. While there
exist efficient indexing structures for searching databases of binary vectors,
solutions for more general integer vectors are in their infancy. In this paper
we present a time- and space- efficient index for the problem that we call the
succinct intervals-splitting tree algorithm for molecular descriptors (SITAd).
Our approach extends efficient methods for binary-vector databases, and uses
ideas from succinct data structures. Our experiments, on a large database of
over 40 million compounds, show SITAd significantly outperforms alternative
approaches in practice.Comment: To be appeared in the Proceedings of SISAP'1
Efficient Subgraph Similarity Search on Large Probabilistic Graph Databases
Many studies have been conducted on seeking the efficient solution for
subgraph similarity search over certain (deterministic) graphs due to its wide
application in many fields, including bioinformatics, social network analysis,
and Resource Description Framework (RDF) data management. All these works
assume that the underlying data are certain. However, in reality, graphs are
often noisy and uncertain due to various factors, such as errors in data
extraction, inconsistencies in data integration, and privacy preserving
purposes. Therefore, in this paper, we study subgraph similarity search on
large probabilistic graph databases. Different from previous works assuming
that edges in an uncertain graph are independent of each other, we study the
uncertain graphs where edges' occurrences are correlated. We formally prove
that subgraph similarity search over probabilistic graphs is #P-complete, thus,
we employ a filter-and-verify framework to speed up the search. In the
filtering phase,we develop tight lower and upper bounds of subgraph similarity
probability based on a probabilistic matrix index, PMI. PMI is composed of
discriminative subgraph features associated with tight lower and upper bounds
of subgraph isomorphism probability. Based on PMI, we can sort out a large
number of probabilistic graphs and maximize the pruning capability. During the
verification phase, we develop an efficient sampling algorithm to validate the
remaining candidates. The efficiency of our proposed solutions has been
verified through extensive experiments.Comment: VLDB201
Evaluation of a Bayesian inference network for ligand-based virtual screening
Background
Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query. Here, we modify the approach to enable a Bayesian inference network to be used for chemical similarity searching, where a database is ranked in order of decreasing probability of bioactivity.
Results
Bayesian inference networks were implemented using two different types of network and four different types of belief function. Experiments with the MDDR and WOMBAT databases show that a Bayesian inference network can be used to provide effective ligand-based screening, especially when the active molecules being sought have a high degree of structural homogeneity; in such cases, the network substantially out-performs a conventional, Tanimoto-based similarity searching system. However, the effectiveness of the network is much less when structurally heterogeneous sets of actives are being sought.
Conclusion
A Bayesian inference network provides an interesting alternative to existing tools for ligand-based virtual screening
BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology.
BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents. BindingDB provides many ways to browse and search for data of interest, including an advanced search tool, which can cross searches of multiple query types, including text, chemical structure, protein sequence and numerical affinities. The PDB and PubMed provide links to data in BindingDB, and vice versa; and BindingDB provides links to pathway information, the ZINC catalog of available compounds, and other resources. The BindingDB website offers specialized tools that take advantage of its large data collection, including ones to generate hypotheses for the protein targets bound by a bioactive compound, and for the compounds bound by a new protein of known sequence; and virtual compound screening by maximal chemical similarity, binary kernel discrimination, and support vector machine methods. Specialized data sets are also available, such as binding data for hundreds of congeneric series of ligands, drawn from BindingDB and organized for use in validating drug design methods. BindingDB offers several forms of programmatic access, and comes with extensive background material and documentation. Here, we provide the first update of BindingDB since 2007, focusing on new and unique features and highlighting directions of importance to the field as a whole
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