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11th German Conference on Chemoinformatics (GCC 2015) Abstracts

JOURNAL OF CHEMINFORMATICS 2016年第SUPPL 1期8卷 1-27页

作者： [Anonymous] GDCh-CIC Division Associated Board Member Beilstein-Institut zur Förderung der Chemischen Wissenschaften Trakehner Str. 7-9 60487 Frankfurt Germany. ufechner@beilstein-institut.de. Division Medicinal Chemistry Amsterdam Institute for Molecules Medicines and Systems (AIMMS) VU University Amsterdam The Netherlands. Centre for Bioinformatics Uni Hamburg Bundesstr. 43 20146 Hamburg Germany. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. stefan.guessregen@***. Sanofi-Aventis Deutschland GmbH 65926 Frankfurt am Main Germany. GlaxoSmithKline Stevenage SG1 2NY UK. nicola.j.richmond@***. Discngine Paris 75011 France. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. marwin.segler@wwu.de. Organisch-Chemisches Institut Westfälische Wilhelms-Universität Münster Germany. Bundeskriminalamt Wiesbaden Central Analytics II 65173 Wiesbaden Germany. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. shea@chem.ucsb.edu. Department of Chemistry and Biochemistry University of California Santa Barbara CA 93111 USA. Chemistry Department Ludwig-Maximilians-Universität München Butenandtstr. 7 81377 Munich Germany. Inorganic Chemistry and Center for Nanointegration University of Duisburg-Essen Essen Germany. CAM-D Technologies Essen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. Institute for Bioinformatics and Chemoinformatics Westphalian University of Applied Sciences Recklinghausen Germany. achim.zielesny@w-hs.de. Leiden University Leiden Netherlands. j.fraaije@chem.leidenuniv.nl. Culgi BV Berlin Germany. Physikalische Chemie III TU Dortmund 44227 Dortmund Germany. stefan.kast@tu-dortmund.de. Centre for Molecular Informatics Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW United Kingdom. kcb27@cam.ac.uk. Centre for Molecular Informatics Department of Chemistry

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Abstracts from the 3rd International Genomic Medicine Conference (3rd IGMC 2015) : Jeddah, Kingdom of Saudi Arabia. 30 November - 3 December 2015

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BMC genomics 2016年第6期17 Suppl 6卷 487页

作者： Jerry W. Shay Noriko Homma Ruyun Zhou Muhammad Imran Naseer Adeel G. Chaudhary Mohammed Al-Qahtani Nobutaka Hirokawa Maryam Goudarzi Albert J. Fornace Saleh Baeesa Deema Hussain Mohammed Bangash Fahad Alghamdi Hans-Juergen Schulten Angel Carracedo Ishaq Khan Hanadi Qashqari Nawal Madkhali Mohamad Saka Kulvinder S. Saini Awatif Jamal Jaudah Al-Maghrabi Adel Abuzenadah Adeel Chaudhary Mohammed Al Qahtani Ghazi Damanhouri Heba Alkhatabi Anne Goodeve Laura Crookes Nikolas Niksic Nicholas Beauchamp Adel M. Abuzenadah Jim Vaught Bruce Budowle Mourad Assidi Abdelbaset Buhmeida Leena Merdad Sudhir Kumar Sayaka Miura Karen Gomez Mahmood Rasool Ahmed Rebai Sajjad Karim Hend F. Nour Eldin Heba Abusamra Elham M. Alhathli Nada Salem Mohammed H. Al-Qahtani Hossam Faheem Ashok Agarwa Eberhard Nieschlag Joachim Wistuba Oliver S. Damm Mohd A. Beg Taha A. Abdel-Meguid Hisham A. Mosli Osama S. Bajouh Serdar Coskun Muhammad Abu-Elmagd Ashraf Dallol Sahar Hakamy Wejdan Al-Qahtani Asia Al-Harbi Shireen Hussain Burak Ozkosem Rick DuBois Safia S. Messaoudi Maryam T. Dandana Touhami Mahjoub Wassim Y. Almawi S. Abdalla M. Nabil Al-Aama Asmaa Elzawahry Tsuyoshi Takahashi Sachiyo Mimaki Eisaku Furukawa Rie Nakatsuka Isao Kurosaka Takahiko Nishigaki Hiromi Nakamura Satoshi Serada Tetsuji Naka Seiichi Hirota Tatsuhiro Shibata Katsuya Tsuchihara Toshirou Nishida Mamoru Kato Sajid Mehmood Naeem Mahmood Ashraf Awais Asif Muhammad Bilal Malik Siddique Mehmood Aadil Hussain Qazi Mohammad Sajid Jamal Mughees Uddin Siddiqui Mohammad A. Alzohairy Mohammad A. Al Karaawi Taoufik Nedjadi Heba Al-Khattabi Adel Al-Ammari Ahmed Al-Sayyad Hédia Zitouni Nozha Raguema Marwa Ben Ali Wided Malah Raja Lfalah Wassim Almawi Mohammed Elanbari Andrey Ptitsyn Sana Mahjoub Rabeb El Ghali Bechir Achour Nidhal Ben Amor Brahim N’siri Hamid Morjani Esam Azhar Vera Chayeb Maryam Dendena Hedia Zitouni Khedija Zouari-Limayem Bassem Refaat Ahmed M. Ashshi Sarah A. Batwa Hazem Ramadan Amal Awad Ahmed Ateya Adel Galal Ahmed El-Shemi Ahmad Ashshi Mohammed Basalamah Youjin Na Cha University of Texas Southwestern Medical Center Dallas USA Department of Cell Biology and Anatomy Graduate School of Medicine the University of Tokyo Tokyo Japan Center of Excellence in Genomic Medicine Research King Abdulaziz University Jeddah Saudi Arabia Department of Biochemistry and Molecular & Cellular Biology Lombardi Comprehensive Cancer Center Georgetown University Washington USA Department of Oncology Lombardi Comprehensive Cancer Center Georgetown University Washington USA Department of Radiation Medicine Lombardi Comprehensive Cancer Center Georgetown University Washington USA Center of Excellence in Genomic Medicine Research (CEGMR) King Abdulaziz University Jeddah Kingdom of Saudi Arabia King Fahd Medical Research Centre King Abdulaziz University Jeddah Saudi Arabia Centre of Excellence in Genomic Medicine Research King Abdulaziz University Jeddah Saudi Arabia Sheffield Diagnostic Genetic Service Sheffield Children’s NHS Foundation Trust Western Bank Sheffield UK Center of Innovations in Personalized Medicine King Abdulaziz University Jeddah Saudi Arabia President ISBER Editor-in-Chief Biopreservation & Biobanking ᅟ USA Institute of Applied Genetics Department of Molecular and Medical Genetics University of North Texas Health Science Center Fort Worth USA Department of Dental Public Health Faculty of Dentistry King Abdulaziz University Jeddah Saudi Arabia Institute for Genomics and Evolutionary Medicine Temple University Philadelphia USA Center of Excellence in Genomic Medicine King Abdulaziz University Jeddah Kingdom of Saudi Arabia Laboratory of Molecular and Cellular Screening Processes (Bioinformatics Group) Centre of Biotechnology of Sfax Sfax Tunisia Fujitsu Technology Solutions International ᅟ ᅟ Case Western Reserve University School of Medicine and Lerner College of Medicine Cleveland Clinic Foundation Cleveland USA American Center for Reproductive Medicine Andrology Center Cleveland USA Center for Reproductive Medicine and

O1 Regulation of genes by telomere length over long distances Jerry W. Shay O2 The microtubule destabilizer KIF2A regulates the postnatal establishment of neuronal circuits in addition to prenatal cell survival, cell migration, and axon elongation, and its loss leading to malformation of cortical development and severe epilepsy Noriko Homma, Ruyun Zhou, Muhammad Imran Naseer, Adeel G. Chaudhary, Mohammed Al-Qahtani, Nobutaka Hirokawa O3 Integration of metagenomics and metabolomics in gut microbiome research Maryam Goudarzi, Albert J. Fornace Jr. O4 A unique integrated system to discern pathogenesis of central nervous system tumors Saleh Baeesa, Deema Hussain, Mohammed Bangash, Fahad Alghamdi, Hans-Juergen Schulten, Angel Carracedo, Ishaq Khan, Hanadi Qashqari, Nawal Madkhali, Mohamad Saka, Kulvinder S. Saini, Awatif Jamal, Jaudah Al-Maghrabi, Adel Abuzenadah, Adeel Chaudhary, Mohammed Al Qahtani, Ghazi Damanhouri O5 RPL27A is a target of miR-595 and deficiency contributes to ribosomal dysgenesis Heba Alkhatabi O6 Next generation DNA sequencing panels for haemostatic and platelet disorders and for Fanconi anaemia in routine diagnostic service Anne Goodeve, Laura Crookes, Nikolas Niksic, Nicholas Beauchamp O7 Targeted sequencing panels and their utilization in personalized medicine Adel M. Abuzenadah O8 International biobanking in the era of precision medicine Jim Vaught O9 Biobank and biodata for clinical and forensic applications Bruce Budowle, Mourad Assidi, Abdelbaset Buhmeida O10 Tissue microarray technique: a powerful adjunct tool for molecular profiling of solid tumors Jaudah Al-Maghrabi O11 The CEGMR biobanking unit: achievements, challenges and future plans Abdelbaset Buhmeida, Mourad Assidi, Leena Merdad O12 Phylomedicine of tumors Sudhir Kumar, Sayaka Miura, Karen Gomez O13 Clinical implementation of pharmacogenomics for colorectal cancer treatment Angel Carracedo, Mahmood Rasool O14 From association to causality: translation of GWAS findings for genomic me

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A parallel accelerated adaptive mesh algorithm for the solution of electrical models of the heart

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International Journal of High Performance Systems Architecture 2012年第2期4卷 89-100页

作者： Oliveira, Rafael Sachetto Rocha, Bernardo M. Burgarelli, Denise Meira Jr., Wagner Dos Santos, Rodrigo Weber Department of Computer Science Federal University of São João de Rei Av. Visconde do Rio Preto s/n Col. do Bengo São João del-Rei MG 36301-360 Brazil Department of Computer Science Federal University of Minas Gerais Av. Antônio Carlos 6627 Pampulha Belo Horizonte MG 31270-010 Brazil National Laboratory for Scientific Computing Avenida Getúlio Vargas 333 Petrópolis RJ 25651-076 Brazil Department of Computer Science Federal University of Juiz de Fora Campus Universitário Rua José Kelmer S/n Bairro São Pedro Juiz de Fora MG 36036-330 Brazil Department of Mathematics Federal University of Minas Gerais Av. Antônio Carlos 6627 Pampulha Belo Horizonte MG 31270-010 Brazil Department of Computer Science e Computational Modeling Program Federal University of Juiz de Fora Campus Universitário Rua José Kelmer S/n Bairro São Pedro Juiz de Fora MG 36036-330 Brazil

Computer models have become valuable tools for the study and comprehension of the complex phenomena of cardiac electrophysiology. However, the high complexity of the biophysical processes translates into complex mathematical and computational models. In this paper, we evaluate a parallel numerical algorithm based on mesh adaptivity and finite volume method aiming to accelerate these simulations. This is a very attractive approach since the spreading electrical wavefront corresponds only to a small fraction of the cardiac tissue. Usually, the numerical solution of the partial differential equations that model the phenomenon requires very fine spatial discretisation to follow the wavefront, which is approximately 0.2 mm. The use of uniform meshes leads to high computational cost as it requires a large number of mesh points. In this sense, the tests reported in this work show that simulations of two-dimensional models of cardiac tissue have been accelerated by more than 340 times using the adaptive mesh algorithm and parallel computing, with no significant loss in accuracy. Copyright © 2012 Inderscience Enterprises Ltd.

关键词： Wavefronts

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computing H/D-Exchange rates of single residues from data of proteolytic fragments

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BMC Bioinformatics 2010年第1期11卷 1-12页

作者： Althaus, Ernst Canzar, Stefan Ehrler, Carsten Emmett, Mark R. Karrenbauer, Andreas Marshall, Alan G. Meyer-Bäse, Anke Tipton, Jeremiah D. Zhang, Hui-Min Institut für Informatik Fachbereich 08 Staudingerweg 9 55099 Mainz Germany Algorithmic Computational Biology Centrum Wiskunde and Informatica Amsterdam Netherlands Center for Bioinformatics Computer Science Department Saarland University 66041 Saarbrücken Germany Ion Cyclotron Resonance Program National High Magnetic Field Laboratory Florida State University 1800 East Paul Dirac Drive Tallahassee FL 32310-4005 United States Department of Chemistry and Biochemistry Florida State University 95 Chieftain Way Tallahassee FL 32306 United States Institute of Mathematics EPFL Station 8 1015 Lausanne Switzerland Department of Scientific Computing Florida State University Tallahassee FL 32306-4120 United States

Background: Protein conformation and protein/protein interaction can be elucidated by solution-phase Hydrogen/Deuterium exchange (sHDX) coupled to high-resolution mass analysis of the digested protein or protein complex. In sHDX experiments mutant proteins are compared to wild-type proteins or a ligand is added to the protein and compared to the wild-type protein (or mutant). The number of deuteriums incorporated into the polypeptides generated from the protease digest of the protein is related to the solvent accessibility of amide protons within the original protein ***: In this work, sHDX data was collected on a 14.5 T FT-ICR MS. An algorithm was developed based on combinatorial optimization that predicts deuterium exchange with high spatial resolution based on the sHDX data of overlapping proteolytic fragments. Often the algorithm assigns deuterium exchange with single residue ***: With our new method it is possible to automatically determine deuterium exchange with higher spatial resolution than the level of digested fragments. © 2010 Althaus et al;licensee BioMed Central Ltd.

关键词： Proteins

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Convergence properties of preconditioned hermitian and skew-hermitian splitting methods for non-hermitian positive semidefinite matrices

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mathematics of Computation 2007年第257期76卷 287-298页

作者： Bai, Zhong-Zhi Golub, Gene H. Li, Chi-Kwong Department of Mathematics Fudan University Shanghai 200433 China State Key Laboratory of Scientific Acad. of Math. and Syst. Sci. Chinese Acad. of Sci. Beijing 100080 P.O. BOX 2719 China Scientific Computing and Computational Mathematics Program Department of Computer Science Stanford University Stanford CA 94305-9025 United States Department of Mathematics College of William and Mary Williamsburg VA 23187-8795 P.O. Box 8795 United States

For the non-Hermitian and positive semidefinite systems of linear equations, we derive necessary and sufficient conditiorrs for guaranteeing the unconditional convergence of the preconditioned Hermitian and skew-Hermitian splitting iteration methods. We then apply these results to block tridiagonal linear systems in order to obtain convergence conditions for the corresponding block variants of the preconditioned Hermitian and skew-Hermitian splitting iteration methods. © 2006 American Mathematical Society.

关键词： Convergence Hermitian and skew-Hermitian splitting Non-Hermitian matrix Positive semidefinite matrix Splitting iteration method

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A class of nonsymmetric preconditioners for saddle point problems

A class of nonsymmetric preconditioners for saddle point pro...

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作者： Botchev, Mike A. Golub, Gene H. Department of Applied Mathematics University of Twente P.O. Box 217 7500 AE Enschede Netherlands Scientific Computing and Computational Mathematics Program Stanford University Stanford CA 94305-9025

For the iterative solution of saddle point problems, a nonsymmetric preconditioner is studied which, with respect to the upper-left block of the system matrix, can be seen as a variant of SSOR. An idealized situation where SSOR is taken with respect to the skew-symmetric part plus the diagonal part of the upper-left block is analyzed in detail. Since action of the preconditioner involves solution of a Schur complement system, an inexact form of the preconditioner can be of interest. This results in an inner-outer iterative process. Numerical experiments with solution of linearized Navier-Stokes equations demonstrate the efficiency of the new preconditioner, especially when the upper-left block is far from symmetric. © 2006 Society for Industrial and Applied mathematics.

关键词： Problem solving

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Quadruped robot obstacle negotiation via reinforcement learning

Quadruped robot obstacle negotiation via reinforcement learn...

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IEEE International Conference on Robotics and Automation (ICRA)

作者： Honglak Lee Yirong Shen Chih-Han Yu G. Singh A.Y. Ng Stanford University Stanford CA US Department of Electrical Engineering University of Stanford Stanford CA USA Scientific Computing and Computational Mathematics Program University of Stanford Stanford CA USA Computer Science Department University of Stanford Stanford CA USA

Legged robots can, in principle, traverse a large variety of obstacles and terrains. In this paper, we describe a successful application of reinforcement learning to the problem of negotiating obstacles with a quadruped robot. Our algorithm is based on a two-level hierarchical decomposition of the task, in which the high-level controller selects the sequence of foot-placement positions, and the low-level controller generates the continuous motions to move each foot to the specified positions. The high-level controller uses an estimate of the value function to guide its search; this estimate is learned partially from supervised data. The low-level controller is obtained via policy search. We demonstrate that our robot can successfully climb over a variety of obstacles which were not seen at training time

关键词： Learning Robot kinematics Legged locomotion Foot Mobile robots Leg Motion control Robotics and automation Path planning Computer science

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Numerical solution of saddle point problems

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Acta Numerica 2005年 14卷 1-137页

作者： Benzi, Michele Golubt, Gene H. Liesen, Jörg Department of Mathematics and Computer Science Emory University Atlanta GA 30322 United States Scientific Computing and Computational Mathematics Program Stanford University Stanford CA 94305-9025 United States Institut für Mathematik Technische Universität Berlin D-10623 Berlin Germany

Large linear systems of saddle point type arise in a wide variety of applications throughout computational science and engineering. Due to their indefiniteness and often poor spectral properties, such linear systems represent a significant challenge for solver developers. In recent years there has been a surge of interest in saddle point problems, and numerous solution techniques have been proposed for this type of system. The aim of this paper is to present and discuss a large selection of solution methods for linear systems in saddle point form, with an emphasis on iterative methods for large and sparse problems. © Cambridge University Press, 2005.

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The Effects of Thermonuclear Reaction Rate Variations on Nova Nucleosynthesis

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AIP Conference Proceedings 2002年第1期637卷 114-118页

作者： Christian Iliadis Art Champagne Jordi José Sumner Starrfield Paul Tupper *Department of Physics and Astronomy University of North Carolina Chapel Hill North Carolina 27599 †Departament de Física i Enginyeria Nuclear (UPC) Avinguda Víctor Balaguer s/n E‐08800 Vilanova i la Geltrú Barcelona Spain **Department of Physics and Astronomy Arizona State University Tempe Arizona 85287 ‡Scientific Computing ‐ Computational Mathematics Program Stanford University Stanford California 94305

We investigate the effects of thermonuclear reaction rate uncertainties on nova nucleosynthesis. One‐zone nucleosynthesis calculations have been performed by adopting temperature‐density‐time profiles of the hottest hydrogen‐burning zone (i.e., the region in which most of the nucleosynthesis takes place). We obtain our profiles from 7 different, recently published, hydrodynamic nova simulations covering peak temperatures in the range from Tpeak=0.145–0.418 GK. For each of these profiles, we individually varied the rates of 175 reactions within their associated errors and analyzed the resulting abundance changes of 142 isotopes in the mass range below A=40. In total, we performed ≈7350 nuclear reaction network calculations. We find that present reaction rate estimates are reliable for predictions of Li, Be, C and N abundances in nova nucleosynthesis. However, rate uncertainties of several reactions have to be reduced significantly in order to predict more reliable O, F, Ne, Na, Mg, Al, Si, S, Cl and Ar abundances.

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Algebraic multigrid methods based on element preconditioning

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INTERNATIONAL JOURNAL OF COMPUTER mathematics 2001年第4期78卷 575-598页

作者： Haase, G Langer, U Reitzinger, S Schöberl, J Institute for Analysis and Computational Mathematics Department of Computational Mathematics and Optimization Special Research Program (SFB) F013 Numerical and Symbolic Scientific Computing

This paper presents a new algebraic multigrid (AMG) solution strategy for large linear systems with a sparse matrix arising from a finite element discretization of some self-adjoint, second order, scalar, elliptic partial differential equation. The AMG solver is based on Ruge/Stuben's method. Ruge/Stuben's algorithm is robust for M-matrices, but unfortunately the "region of robustness" between symmetric positive definite M-matrices and general symmetric positive definite matrices is very fuzzy. For this reason the so-called element preconditioning technique is introduced in this paper. This technique aims at the construction of an M-matrix that is spectrally equivalent to the original stiffness matrix. This is done by solving small restricted optimization problems. AMG applied to the spectrally equivalent M-matrix instead of the original stiffness matrix is then used as a preconditioner in the conjugate gradient method for solving the original problem. The numerical experiments show the efficiency and the robustness of the new preconditioning method for a wide class of problems including problems with anisotropic elements.

关键词： finite element equations algebraic multigrid element preconditioning technique preconditioned conjugate gradient method

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