Open source drug discovery- A new paradigm of collaborative research in tuberculosis drug development

It is being realized that the traditional closed-door and market driven approaches for drug discovery may not be the best suited model for the diseases of the developing world such as tuberculosis and malaria, because most patients suffering from these diseases have poor paying capacity. To ensure that new drugs are created for patients suffering from these diseases, it is necessary to formulate an alternate paradigm of drug discovery process. The current model constrained by limitations for collaboration and for sharing of resources with confidentiality hampers the opportunities for bringing expertise from diverse fields. These limitations hinder the possibilities of lowering the cost of drug discovery. The Open Source Drug Discovery project initiated by Council of Scientific and Industrial Research, India has adopted an open source model to power wide participation across geographical borders. Open Source Drug Discovery emphasizes integrative science through collaboration, open-sharing, taking up multi-faceted approaches and accruing benefits from advances on different fronts of new drug discovery. Because the open source model is based on community participation, it has the potential to self-sustain continuous development by generating a storehouse of alternatives towards continued pursuit for new drug discovery. Since the inventions are community generated, the new chemical entities developed by Open Source Drug Discovery will be taken up for clinical trial in a non-exclusive manner by participation of multiple companies with majority funding from Open Source Drug Discovery. This will ensure availability of drugs through a lower cost community driven drug discovery process for diseases afflicting people with poor paying capacity. Hopefully what LINUX the World Wide Web have done for the information technology, Open Source Drug Discovery will do for drug discovery. (C) 2011 Elsevier Ltd. All rights reserved.

Demonstrating the Usefulness of CAELinux for Computer Aided Engineering using an Example of the Three Dimensional Reconstruction of a Pig Liver

CAELinux is a Linux distribution which is bundled with free software packages related to Computer Aided Engineering (CAE). The free software packages include software that can build a three dimensional solid model, programs that can mesh a geometry, software for carrying out Finite Element Analysis (FEA), programs that can carry out image processing etc. Present work has two goals: 1) To give a brief description of CAELinux 2) To demonstrate that CAELinux could be useful for Computer Aided Engineering, using an example of the three dimensional reconstruction of a pig liver from a stack of CT-scan images. One can note that instead of using CAELinux, using commercial software for reconstructing the liver would cost a lot of money. One can also note that CAELinux is a free and open source operating system and all software packages that are included in the operating system are also free. Hence one can conclude that CAELinux could be a very useful tool in application areas like surgical simulation which require three dimensional reconstructions of biological organs. Also, one can see that CAELinux could be a very useful tool for Computer Aided Engineering, in general.

SuSeFLAV 1.2: Program for supersymmetric mass spectra with seesaw mechanism and rare lepton flavor violating decays

Accurate supersymmetric spectra are required to confront data from direct and indirect searches of supersymmetry. SuSeFLAV is a numerical tool capable of computing supersymmetric spectra precisely for various supersymmetric breaking scenarios applicable even in the presence of flavor violation. The program solves MSSM RGEs with complete 3 x 3 flavor mixing at 2-loop level and one loop finite threshold corrections to all MSSM parameters by incorporating radiative electroweak symmetry breaking conditions. The program also incorporates the Type-I seesaw mechanism with three massive right handed neutrinos at user defined mass scales and mixing. It also computes branching ratios of flavor violating processes such as l(j) -> l(i)gamma, l(j) -> 3 l(i), b -> s gamma and supersymmetric contributions to flavor conserving quantities such as (g(mu) - 2). A large choice of executables suitable for various operations of the program are provided. Program summary Program title: SuSeFLAV Catalogue identifier: AEOD_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/AEOD_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 76552 No. of bytes in distributed program, including test data, etc.: 582787 Distribution format: tar.gz Programming language: Fortran 95. Computer: Personal Computer, Work-Station. Operating system: Linux, Unix. Classification: 11.6. Nature of problem: Determination of masses and mixing of supersymmetric particles within the context of MSSM with conserved R-parity with and without the presence of Type-I seesaw. Inter-generational mixing is considered while calculating the mass spectrum. Supersymmetry breaking parameters are taken as inputs at a high scale specified by the mechanism of supersymmetry breaking. RG equations including full inter-generational mixing are then used to evolve these parameters up to the electroweak breaking scale. The low energy supersymmetric spectrum is calculated at the scale where successful radiative electroweak symmetry breaking occurs. At weak scale standard model fermion masses, gauge couplings are determined including the supersymmetric radiative corrections. Once the spectrum is computed, the program proceeds to various lepton flavor violating observables (e.g., BR(mu -> e gamma), BR(tau -> mu gamma) etc.) at the weak scale. Solution method: Two loop RGEs with full 3 x 3 flavor mixing for all supersymmetry breaking parameters are used to compute the low energy supersymmetric mass spectrum. An adaptive step size Runge-Kutta method is used to solve the RGEs numerically between the high scale and the electroweak breaking scale. Iterative procedure is employed to get the consistent radiative electroweak symmetry breaking condition. The masses of the supersymmetric particles are computed at 1-loop order. The third generation SM particles and the gauge couplings are evaluated at the 1-loop order including supersymmetric corrections. A further iteration of the full program is employed such that the SM masses and couplings are consistent with the supersymmetric particle spectrum. Additional comments: Several executables are presented for the user. Running time: 0.2 s on a Intel(R) Core(TM) i5 CPU 650 with 3.20 GHz. (c) 2012 Elsevier B.V. All rights reserved.

Experiences with a centralized scheduling approach for performance management of IEEE 802.11 wireless LANs

We present a centralized integrated approach for: 1) enhancing the performance of an IEEE 802.11 infrastructure wireless local area network (WLAN), and 2) managing the access link that connects the WLAN to the Internet. Our approach, which is implemented on a standard Linux platform, and which we call ADvanced Wi-fi Internet Service EnhanceR (ADWISER), is an extension of our previous system WLAN Manager (WM). ADWISER addresses several infrastructure WLAN performance anomalies such as mixed-rate inefficiency, unfair medium sharing between simultaneous TCP uploads and downloads, and inefficient utilization of the Internet access bandwidth when Internet transfers compete with LAN-WLAN transfers, etc. The approach is via centralized queueing and scheduling, using a novel, configurable, cascaded packet queueing and scheduling architecture, with an adaptive service rate. In this paper, we describe the design of ADWISER and report results of extensive experimentation conducted on a hybrid testbed consisting of real end-systems and an emulated WLAN on Qualnet. We also present results from a physical testbed consisting of one access point (AP) and a few end-systems.

Static analysis for checking data format compatibility of programs

Large software systems are developed by composing multiple programs. If the programs manip-ulate and exchange complex data, such as network packets or files, it is essential to establish that they follow compatible data formats. Most of the complexity of data formats is associated with the headers. In this paper, we address compatibility of programs operating over headers of network packets, files, images, etc. As format specifications are rarely available, we infer the format associated with headers by a program as a set of guarded layouts. In terms of these formats, we define and check compatibility of (a) producer-consumer programs and (b) different versions of producer (or consumer) programs. A compatible producer-consumer pair is free of type mismatches and logical incompatibilities such as the consumer rejecting valid outputs gen-erated by the producer. A backward compatible producer (resp. consumer) is guaranteed to be compatible with consumers (resp. producers) that were compatible with its older version. With our prototype tool, we identified 5 known bugs and 1 potential bug in (a) sender-receiver modules of Linux network drivers of 3 vendors and (b) different versions of a TIFF image library.

Identification of local variations within secondary structures of proteins

Secondary-structure elements (SSEs) play an important role in the folding of proteins. Identification of SSEs in proteins is a common problem in structural biology. A new method, ASSP (Assignment of Secondary Structure in Proteins), using only the path traversed by the C atoms has been developed. The algorithm is based on the premise that the protein structure can be divided into continuous or uniform stretches, which can be defined in terms of helical parameters, and depending on their values the stretches can be classified into different SSEs, namely -helices, 3(10)-helices, -helices, extended -strands and polyproline II (PPII) and other left-handed helices. The methodology was validated using an unbiased clustering of these parameters for a protein data set consisting of 1008 protein chains, which suggested that there are seven well defined clusters associated with different SSEs. Apart from -helices and extended -strands, 3(10)-helices and -helices were also found to occur in substantial numbers. ASSP was able to discriminate non--helical segments from flanking -helices, which were often identified as part of -helices by other algorithms. ASSP can also lead to the identification of novel SSEs. It is believed that ASSP could provide a better understanding of the finer nuances of protein secondary structure and could make an important contribution to the better understanding of comparatively less frequently occurring structural motifs. At the same time, it can contribute to the identification of novel SSEs. A standalone version of the program for the Linux as well as the Windows operating systems is freely downloadable and a web-server version is also available at .

Metadata Federation of PICES Member Countries

(Document pdf contains 193 pages) Executive Summary (pdf, < 0.1 Mb) 1. Introduction (pdf, 0.2 Mb) 1.1 Data sharing, international boundaries and large marine ecosystems 2. Objectives (pdf, 0.3 Mb) 3. Background (pdf, < 0.1 Mb) 3.1 North Pacific Ecosystem Metadatabase 3.2 First federation effort: NPEM and the Korea Oceanographic Data Center 3.2 Continuing effort: Adding Japan’s Marine Information Research Center 4. Metadata Standards (pdf, < 0.1 Mb) 4.1 Directory Interchange Format 4.2 Ecological Metadata Language 4.3 Dublin Core 4.3.1. Elements of DC 4.4 Federal Geographic Data Committee 4.5 The ISO 19115 Metadata Standard 4.6 Metadata stylesheets 4.7 Crosswalks 4.8 Tools for creating metadata 5. Communication Protocols (pdf, < 0.1 Mb) 5.1 Z39.50 5.1.1. What does Z39.50 do? 5.1.2. Isite 6. Clearinghouses (pdf, < 0.1 Mb) 7. Methodology (pdf, 0.2 Mb) 7.1 FGDC metadata 7.1.1. Main sections 7.1.2. Supporting sections 7.1.3. Metadata validation 7.2 Getting a copy of Isite 7.3 NSDI Clearinghouse 8. Server Configuration and Technical Issues (pdf, 0.4 Mb) 8.1 Hardware recommendations 8.2 Operating system – Red Hat Linux Fedora 8.3 Web services – Apache HTTP Server version 2.2.3 8.4 Create and validate FGDC-compliant Metadata in XML format 8.5 Obtaining, installing and configuring Isite for UNIX/Linux 8.5.1. Download the appropriate Isite software 8.5.2. Untar the file 8.5.3. Name your database 8.5.4. The zserver.ini file 8.5.5. The sapi.ini file 8.5.6. Indexing metadata 8.5.7. Start the Clearinghouse Server process 8.5.8. Testing the zserver installation 8.6 Registering with NSDI Clearinghouse 8.7 Security issues 9. Search Tutorial and Examples (pdf, 1 Mb) 9.1 Legacy NSDI Clearinghouse search interface 9.2 New GeoNetwork search interface 10. Challenges (pdf, < 0.1 Mb) 11. Emerging Standards (pdf, < 0.1 Mb) 12. Future Activity (pdf, < 0.1 Mb) 13. Acknowledgments (pdf, < 0.1 Mb) 14. References (pdf, < 0.1 Mb) 15. Acronyms (pdf, < 0.1 Mb) 16. Appendices 16.1. KODC-NPEM meeting agendas and minutes (pdf, < 0.1 Mb) 16.1.1. Seattle meeting agenda, August 22–23, 2005 16.1.2. Seattle meeting minutes, August 22–23, 2005 16.1.3. Busan meeting agenda, October 10–11, 2005 16.1.4. Busan meeting minutes, October 10–11, 2005 16.2. MIRC-NPEM meeting agendas and minutes (pdf, < 0.1 Mb) 16.2.1. Seattle Meeting agenda, August 14-15, 2006 16.2.2. Seattle meeting minutes, August 14–15, 2006 16.2.3. Tokyo meeting agenda, October 19–20, 2006 16.2.4. Tokyo, meeting minutes, October 19–20, 2006 16.3. XML stylesheet conversion crosswalks (pdf, < 0.1 Mb) 16.3.1. FGDCI to DIF stylesheet converter 16.3.2. DIF to FGDCI stylesheet converter 16.3.3. String-modified stylesheet 16.4. FGDC Metadata Standard (pdf, 0.1 Mb) 16.4.1. Overall structure 16.4.2. Section 1: Identification information 16.4.3. Section 2: Data quality information 16.4.4. Section 3: Spatial data organization information 16.4.5. Section 4: Spatial reference information 16.4.6. Section 5: Entity and attribute information 16.4.7. Section 6: Distribution information 16.4.8. Section 7: Metadata reference information 16.4.9. Sections 8, 9 and 10: Citation information, time period information, and contact information 16.5. Images of the Isite server directory structure and the files contained in each subdirectory after Isite installation (pdf, 0.2 Mb) 16.6 Listing of NPEM’s Isite configuration files (pdf, < 0.1 Mb) 16.6.1. zserver.ini 16.6.2. sapi.ini 16.7 Java program to extract records from the NPEM metadatabase and write one XML file for each record (pdf, < 0.1 Mb) 16.8 Java program to execute the metadata extraction program (pdf, < 0.1 Mb) A1 Addendum 1: Instructions for Isite for Windows (pdf, 0.6 Mb) A2 Addendum 2: Instructions for Isite for Windows ADHOST (pdf, 0.3 Mb)

Distributed Control and Optimization for Communication and Power Systems

We are at the cusp of a historic transformation of both communication system and electricity system. This creates challenges as well as opportunities for the study of networked systems. Problems of these systems typically involve a huge number of end points that require intelligent coordination in a distributed manner. In this thesis, we develop models, theories, and scalable distributed optimization and control algorithms to overcome these challenges.

This thesis focuses on two specific areas: multi-path TCP (Transmission Control Protocol) and electricity distribution system operation and control. Multi-path TCP (MP-TCP) is a TCP extension that allows a single data stream to be split across multiple paths. MP-TCP has the potential to greatly improve reliability as well as efficiency of communication devices. We propose a fluid model for a large class of MP-TCP algorithms and identify design criteria that guarantee the existence, uniqueness, and stability of system equilibrium. We clarify how algorithm parameters impact TCP-friendliness, responsiveness, and window oscillation and demonstrate an inevitable tradeoff among these properties. We discuss the implications of these properties on the behavior of existing algorithms and motivate a new algorithm Balia (balanced linked adaptation) which generalizes existing algorithms and strikes a good balance among TCP-friendliness, responsiveness, and window oscillation. We have implemented Balia in the Linux kernel. We use our prototype to compare the new proposed algorithm Balia with existing MP-TCP algorithms.

Our second focus is on designing computationally efficient algorithms for electricity distribution system operation and control. First, we develop efficient algorithms for feeder reconfiguration in distribution networks. The feeder reconfiguration problem chooses the on/off status of the switches in a distribution network in order to minimize a certain cost such as power loss. It is a mixed integer nonlinear program and hence hard to solve. We propose a heuristic algorithm that is based on the recently developed convex relaxation of the optimal power flow problem. The algorithm is efficient and can successfully computes an optimal configuration on all networks that we have tested. Moreover we prove that the algorithm solves the feeder reconfiguration problem optimally under certain conditions. We also propose a more efficient algorithm and it incurs a loss in optimality of less than 3% on the test networks.

Second, we develop efficient distributed algorithms that solve the optimal power flow (OPF) problem on distribution networks. The OPF problem determines a network operating point that minimizes a certain objective such as generation cost or power loss. Traditionally OPF is solved in a centralized manner. With increasing penetration of volatile renewable energy resources in distribution systems, we need faster and distributed solutions for real-time feedback control. This is difficult because power flow equations are nonlinear and kirchhoff's law is global. We propose solutions for both balanced and unbalanced radial distribution networks. They exploit recent results that suggest solving for a globally optimal solution of OPF over a radial network through a second-order cone program (SOCP) or semi-definite program (SDP) relaxation. Our distributed algorithms are based on the alternating direction method of multiplier (ADMM), but unlike standard ADMM-based distributed OPF algorithms that require solving optimization subproblems using iterative methods, the proposed solutions exploit the problem structure that greatly reduce the computation time. Specifically, for balanced networks, our decomposition allows us to derive closed form solutions for these subproblems and it speeds up the convergence by 1000x times in simulations. For unbalanced networks, the subproblems reduce to either closed form solutions or eigenvalue problems whose size remains constant as the network scales up and computation time is reduced by 100x compared with iterative methods.

Desarrollo de un gestor de conexión con facebook para aplicación de mensajeria instantanea.

[EN]Until May 2015, an application for Linux KDE desktops called KDE-Telepathy had the possibility of adding Facebook accounts in order to talk to friends through an XMPP Gateway. After Facebook’s announcement of the closure of this Gateway, this project will try to explain the development process of a new connection manager. This fact generates the need of an unofficial alternative which Facebook does not provide. Along the different sections, there will be explained how to implement the most basic functions a connection manager must have, like: a contact list, sending or receiving messages. Meanwhile, there will be involved different solutions part of the Facebook’s official infrastructure, but also, some that are not.

Colaboración en las prestaciones y la documentación de Kdenlive.

[Es]Con el paso de los años, el uso de tecnologías de edición de vídeo ha ido cobrando protagonismo, tanto dentro del mundo del arte cinematográfico, como en reportajes, o, en los últimos años, en vídeos subidos por usuarios a redes sociales. Por otra parte, el software libre se ha ido expandiendo en todos los sectores, proporcionando a los usuarios código de calidad sin tener que pagar las licencias de otros programas similares. Por ello, se decide por optar por la colaboración en Kdenlive, un editor de vídeo de código libre desarrollado en KDE. Este programa cuenta con una multitud de potentes herramientas, y está basado en torno a una comunidad de desarrolladores, que trabajan con el objetivo de crear el editor de vídeo no lineal más avanzado de GNU/Linux. Mediante este trabajo, se pretende contribuir a dicho programa mediante el diseño y codificación de una nueva funcionalidad para el programa, a la vez que colaborar con la documentación ofrecida por los desarrolladores del programa con el objetivo de ayudar a nuevos desarrolladores a incorporarse al desarrollo de la aplicación de una manera más sencilla.

Proyecto Akeko: sistema de gestión de accesos de estudiantes en servidores

El propósito fundamental de éste trabajo fin de grado es la creación de una herramienta que permita a un profesor poder gestionar los distintos servicios a los que puede acceder un alumno. Entendemos como servicios, aquellas herramientas que permiten desarrollar de forma efectiva las competencias necesarias en cada asignatura. Por ejemplo, servicios como bases de datos “MySQL” o servicios de control de versiones como “GIT”. Éste trabajo fin de grado ha consistido en la consecución del estudio de 3 lenguajes de programación diferentes, del aprendizaje de nuevas formas distintas de programar, de saber hacer una búsqueda de información, de escuchar al usuario para obtener una mejor adaptación visual, de encontrar los diferentes caminos que llevan a una solución, de entender que cada lenguaje tiene su forma de pensar y de hacer y sobre todo, de la dificultad que acarrea integrar una aplicación compleja en varios entornos operativos con distintos tipos de arquitecturas.

Dasher

Dasher is an information-efficient text-entry interface, which can be driven by natural continuous pointing gestures or by pressing buttons. Dasher is a competitive text-entry system wherever a full-size keyboard cannot be used - for example, when operating a computer one-handed, by joystick, touchscreen, trackball, or mouse; when operating a computer with zero hands (i.e., by head-mouse or by eyetracker); on a palmtop computer; on a wearable computer. The gazetracking version of Dasher allows an experienced user to write text as fast as normal handwriting - 29 words per minute; using a mouse, experienced users can write at 39 words per minute. Dasher can be used to write efficiently in any language. Dasher is free software (distributed under the GPL) and is available for many computer platforms, including linux, windows, and android.

QtUCP-A program for determining unit-cell parameters in electron diffraction experiments using double-tilt and rotation-tilt holders

A computer program, QtUCP, has been developed based on several well-established algorithms using GCC 4.0 and Qt (R) 4.0 (Open Source Edition) under Debian GNU/Linux 4.0r0. it can determine the unit-cell parameters from an electron diffraction tilt series obtained from both double-tilt and rotation-tilt holders. In this approach, two or more primitive cells of the reciprocal lattice are determined from experimental data, in the meantime, the measurement errors of the tilt angles are checked and minimized. Subsequently, the derived primitive cells are converted into the reduced form and then transformed into the reduced direct primitive cell. Finally all the patterns are indexed and the least-squares refinement is employed to obtain the optimized results of the lattice parameters. Finally, two examples are given to show the application of the program, one is based on the experiment, the other is from the simulation. (C) 2008 Elsevier B.V. All rights reserved.

集群网络评测模型的新探索

传统集群网络(cluster area network,简称cLAN)的评测模型主要考虑了延迟、带宽、路由、拥塞、网络拓扑结构等因素.但这些因素是否足以描述实际应用程序在集群上的通信行为,或者对其在集群系统上的性能给出一个很好的预测呢?当对NAS Parallel Benchmark(2.4版本)在集群系统深腾1800(DeepComp 1800)上进行大量测试时发现,集群网络的通信性能可以被一种特殊的通信模式(LU模式)所严重影响.更深入的研究表明,这个影响LU模式的因素是独立于前面所述的如延迟、带宽、路由、拥塞、网络拓扑结构等因素的.因此有必要对集群网络的评测模型重新进行审视,并增加一个新的性能评测因子以反映这个新发现的现象.从研究结果来看,这个重新审视也将对集群系统上的并行算法设计以及实际大规模科学计算的应用程序性能的优化提供一些新的思路.