The study of probability model for compound similarity searching

Information Retrieval or IR system main task is to retrieve relevant documents according to the users query. One of IR most popular retrieval model is the Vector Space Model. This model assumes relevance based on similarity, which is defined as the distance between query and document in the concept space. All currently existing chemical compound database systems have adapt the vector space model to calculate the similarity of a database entry to a query compound. However, it assumes that fragments represented by the bits are independent of one another, which is not necessarily true. Hence, the possibility of applying another IR model is explored, which is the Probabilistic Model, for chemical compound searching. This model estimates the probabilities of a chemical structure to have the same bioactivity as a target compound. It is envisioned that by ranking chemical structures in decreasing order of their probability of relevance to the query structure, the effectiveness of a molecular similarity searching system can be increased. Both fragment dependencies and independencies assumption are taken into consideration in achieving improvement towards compound similarity searching system. After conducting a series of simulated similarity searching, it is concluded that PM approaches really did perform better than the existing similarity searching. It gave better result in all evaluation criteria to confirm this statement. In terms of which probability model performs better, the BD model shown improvement over the BIR model

Peer to Peer Information Retrieval: An Overview

Peer-to-peer technology is widely used for file sharing. In the past decade a number of prototype peer-to-peer information retrieval systems have been developed. Unfortunately, none of these have seen widespread real- world adoption and thus, in contrast with file sharing, information retrieval is still dominated by centralised solutions. In this paper we provide an overview of the key challenges for peer-to-peer information retrieval and the work done so far. We want to stimulate and inspire further research to overcome these challenges. This will open the door to the development and large-scale deployment of real-world peer-to-peer information retrieval systems that rival existing centralised client-server solutions in terms of scalability, performance, user satisfaction and freedom

The NASA Astrophysics Data System: Architecture

The powerful discovery capabilities available in the ADS bibliographic services are possible thanks to the design of a flexible search and retrieval system based on a relational database model. Bibliographic records are stored as a corpus of structured documents containing fielded data and metadata, while discipline-specific knowledge is segregated in a set of files independent of the bibliographic data itself. The creation and management of links to both internal and external resources associated with each bibliography in the database is made possible by representing them as a set of document properties and their attributes. To improve global access to the ADS data holdings, a number of mirror sites have been created by cloning the database contents and software on a variety of hardware and software platforms. The procedures used to create and manage the database and its mirrors have been written as a set of scripts that can be run in either an interactive or unsupervised fashion. The ADS can be accessed at http://adswww.harvard.eduComment: 25 pages, 8 figures, 3 table

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy.

In mass spectrometry-based untargeted metabolomics, rarely more than 30% of the compounds are identified. Without the true identity of these molecules it is impossible to draw conclusions about the biological mechanisms, pathway relationships and provenance of compounds. The only way at present to address this discrepancy is to use in silico fragmentation software to identify unknown compounds by comparing and ranking theoretical MS/MS fragmentations from target structures to experimental tandem mass spectra (MS/MS). We compared the performance of four publicly available in silico fragmentation algorithms (MetFragCL, CFM-ID, MAGMa+ and MS-FINDER) that participated in the 2016 CASMI challenge. We found that optimizing the use of metadata, weighting factors and the manner of combining different tools eventually defined the ultimate outcomes of each method. We comprehensively analysed how outcomes of different tools could be combined and reached a final success rate of 93% for the training data, and 87% for the challenge data, using a combination of MAGMa+, CFM-ID and compound importance information along with MS/MS matching. Matching MS/MS spectra against the MS/MS libraries without using any in silico tool yielded 60% correct hits, showing that the use of in silico methods is still important