Ligand-based virtual screening using binary kernel discrimination

This paper discusses the use of a machine-learning technique called binary kernel discrimination (BKD) for virtual screening in drug- and pesticide-discovery programmes. BKD is compared with several other ligand-based tools for virtual screening in databases of 2D structures represented by fragment bit-strings, and is shown to provide an effective, and reasonably efficient, way of prioritising compounds for biological screening

Heterogeneous Relational Databases for a Grid-enabled Analysis Environment

Grid based systems require a database access mechanism that can provide seamless homogeneous access to the requested data through a virtual data access system, i.e. a system which can take care of tracking the data that is stored in geographically distributed heterogeneous databases. This system should provide an integrated view of the data that is stored in the different repositories by using a virtual data access mechanism, i.e. a mechanism which can hide the heterogeneity of the backend databases from the client applications. This paper focuses on accessing data stored in disparate relational databases through a web service interface, and exploits the features of a Data Warehouse and Data Marts. We present a middleware that enables applications to access data stored in geographically distributed relational databases without being aware of their physical locations and underlying schema. A web service interface is provided to enable applications to access this middleware in a language and platform independent way. A prototype implementation was created based on Clarens [4], Unity [7] and POOL [8]. This ability to access the data stored in the distributed relational databases transparently is likely to be a very powerful one for Grid users, especially the scientific community wishing to collate and analyze data distributed over the Grid

Computing Multi-Relational Sufficient Statistics for Large Databases

Databases contain information about which relationships do and do not hold among entities. To make this information accessible for statistical analysis requires computing sufficient statistics that combine information from different database tables. Such statistics may involve any number of {\em positive and negative} relationships. With a naive enumeration approach, computing sufficient statistics for negative relationships is feasible only for small databases. We solve this problem with a new dynamic programming algorithm that performs a virtual join, where the requisite counts are computed without materializing join tables. Contingency table algebra is a new extension of relational algebra, that facilitates the efficient implementation of this M\"obius virtual join operation. The M\"obius Join scales to large datasets (over 1M tuples) with complex schemas. Empirical evaluation with seven benchmark datasets showed that information about the presence and absence of links can be exploited in feature selection, association rule mining, and Bayesian network learning.Comment: 11pages, 8 figures, 8 tables, CIKM'14,November 3--7, 2014, Shanghai, Chin

VALIDATING COOPERATIVE SYSTEMS SIMULATION AND REMODELING FOR PUMP COVER DESIGN AND MANUFACTURING IN A VIRTUAL ENTERPRISE

In order to integrate the manufacturing systems in virtual environment some changes must be made in manufacturing systems architecture. To support this environment, the basic infrastructure for the enterprise must to consider two main modules: The Internal Module, that represents the autonomous unit of a particular company and includes the manufacturing system, the complete structure of the company information (databases, information system etc.) and all the decision making processes;virtual enterprise, manufacturing systems, remodeling, simulation, cooperative systems

What Words Would You Use to Describe the Library?

The library is a growing, evolving organism. Without change, the library will cease to be relevant. With the addition of technology, ebooks, virtual reference, and databases, we have the 21st century academic library. Despite the changes over the decades, ask most people what a library is meant for and you’ll still likely get an answer that suggests a quiet space for books and studying. [excerpt

@Egan Library

Extended Saturday Hours:; RefWorks Trial in April; Jackie Richardson to Retire; 3 New Databases Available for the Capital City Libraries; Position Changes; Journal List; Library Instruction Sessions; Two New Part-time Librarians; Virtual Reference Service; Faculty Web Page; Serials' Revie

GLObal Robotic telescopes Intelligent Array for e-Science

We report here on the ongoing EU FP7 Project GLORIA with emphasis on possibility of investigation of cataclysmic variables by users. GLORIA stands for GLObal Robotic-telescopes Intelligent Array. GLORIA enables the first free and open-access network of robotic telescopes in the world. It represents a Web 2.0 environment where users can do research in astronomy by observing with robotic telescopes, and/or by analyzing data that other users have acquired with GLORIA, or from other free access databases like the European Virtual Observatory