Cheminformatics Models for Inhibitors of Schistosoma mansoni

Schistosomiasis is a neglected tropical disease caused by a parasite Schistosoma mansoni and affects over 200 million annually. There is an urgent need to discover novel therapeutic options to control the disease with the recent emergence of drug resistance. The multifunctional protein, thioredoxin glutathione reductase (TGR), an essential enzyme for the survival of the pathogen in the redox environment has been actively explored as a potential drug target. The recent availability of small-molecule screening datasets against this target provides a unique opportunity to learn molecular properties and apply computational models for discovery of activities in large molecular libraries. Such a prioritisation approach could have the potential to reduce the cost of failures in lead discovery. A supervised learning approach was employed to develop a cost sensitive classification model to evaluate the biological activity of the molecules. Random forest was identified to be the best classifier among all the classifiers with an accuracy of around 80 percent. Independent analysis using a maximally occurring substructure analysis revealed 10 highly enriched scaffolds in the actives dataset and their docking against was also performed. We show that a combined approach of machine learning and other cheminformatics approaches such as substructure comparison and molecular docking is efficient to prioritise molecules from large molecular datasets

Open-source artefact management

This paper presents the GENESIS project, which aims to develop an open-source, light-weight, process-aware (and process-neutral) workflow management system. In particukar OSCAR, the artefact repository, is discussed. The requirements of a system for artefact management and storage are described, and the concept of active artefacts is explained. The software engineering methods which will be used in the project are described and some examples of the open-source tooles which may be used are described

Open Source in libraries

Author presents his opinions about open source software, explains possible mistakes and obstacles as well as good sides of such a software. Examples are given, for all kinds of communities and services, including libraries and librarianship

Open source and consumption

This article illuminates the common concepts and widely-observed practices concerning open source. Positioning 'open-source' as a common practice and a viable methodology for collaborative participatory co-production in today's knowledge society, the article explains how open-source co-production participatory methods, now also seen in mundane cultural, food and beverage production and consumption, evolve from the Free/Libre Open Source Software (FLOSS) movement, what motivate people to participate, and how such practices implicate in different sectors in contemporary societies. This article argues that the open-source practices resemble the amateur DIY cultures and can be considered as a lifestyle, elected and subscribed by some. Open source suggests that consumption is no longer simply a passive activity; it could be a personal statement, a liberating, creative and varied experience

Open source ERP for SMEs.

For the last decade or so, the biggest category of the IT investment has unarguably been Enterprise Resource Planning (ERP). Most of the bigger corporations in the developed countries have implemented ERP systems with an aim to achieving competitive edge in their respective business areas. Now that the top end of the ERP market has been saturated, the main interest has moved to non-commercial sectors such as universities and small and medium-sized enterprises (SMEs). These organisations have not been able benefit directly from the ERP revolution because an ERP implementation requires huge resources and entails high risks. Over the same period, the concept of Open Source Software (OSS) has been enthusiastically adopted by the software engineering community. OSS has excelled in many systems software domains, for example, operating systems with Linux and web servers with Apache. Having observed these successes, the software industry has been showing interest in application domains such as enterprise information systems, more specifically ERP systems, as the next OSS candidates. In this paper, we outline the challenges as well as opportunities of OSS ERP development

Usability and open source software.

Open source communities have successfully developed many pieces of software although most computer users only use proprietary applications. The usability of open source software is often regarded as one reason for this limited distribution. In this paper we review the existing evidence of the usability of open source software and discuss how the characteristics of open-source development influence usability. We describe how existing human-computer interaction techniques can be used to leverage distributed networked communities, of developers and users, to address issues of usability