COLLABORATIVE CHEMINFORMATICS APPLICATIONS - Collaborative Computational Technologies for Biomedical Research - page 421

66. Gudgin M , Hadley M , Mendelsohn N , Lafon Y , Moreau J , Karmarkar A , Nielsen
HF. SOAP version 1.2 part 1: Messaging framework (second edition). W3C recom-
mendation. Available: http://www.w3.org/TR/2007/REC - soap12 - part1 - 20070427/ ,

April 2007 .
67. Wagener J , Spjuth O , Willighagen E , Wikberg J . XMPP for cloud computing in
bioinformatics supporting discovery and invocation of asynchronous web services.
BMC Bioinform 2009 ; 10 ( 1 ): 279 .
68. Curcin V , Ghaem M , Guo Y . Web services in the life sciences . Drug Discov Today
2005 ; 10 ( 12 ): 865 - 871 .
69. Fielding RT , Taylor RN . Principled design of the modern web architecture . ACM
Trans Internet Tech 2002 ; 2 ( 2 ): 115 - 150 .
70. Dong X , Gilbert KE , Guha R , Heiland R , Kim J , Pierce ME , Fox GC , Wild DJ . Web
service infrastructure for chemoinformatics. J Chem Inf Model 2007 ; 47 ( 4 ):

1303 - 1307 .
71. R Development Core Team . R: A language and environment for statistical comput-
ing. Vienna, Austria: R Foundation for Statistical Computing, 2008.
72. Steinbeck C , Han Y , Kuhn S , Horlacher O , Luttmann E , Willighagen E . The
Chemistry Development Kit (CDK): An open-source java library for chemo- and
bioinformatics . J Chem Inf Computer Sci 2003 ; 43 ( 2 ): 493 - 500 .
73. Bradley JC , Guha R , Lang A , Lindenbaum P , Neylon C , Williams A ,
Willighagen EL . Beautifying data in the real world . Sebastopol : O ' Reilly Media ,
2009 , Chapter 16.
74. ONS solubility queries. Available: http://toposome.chemistry.drexel.edu/ ∼ rguha/
jcsol/sol.html.
75. Weininger D . Smiles, a chemical language and information system. 1. Introduction
to methodology and encoding rules. J Chem Inf Comput Sci 1988 ; 28 ( 1 ): 31 - 36 .
76. SMARTS — A

language for describing molecular patterns . Available: http://

www.daylight.com/dayhtml/doc/theory/theory.smarts.html .
77. Descriptor chemical space . Available: http://old.oru.edu/cccda/sl/descriptorspace/
ds.php .
78. Pipeline Pilot, Accelrys ' scientifi c informatics platform. Available: http://accelrys.
com/products/pipeline- pilot/ .
79. Berthold MR , Cebron N , Dill F , Gabriel TR , Kotter T , Meinl T , Ohl P , Thiel K ,
Wiswedel B . KNIME — The Konstanz information miner: Version 2.0 and beyond .
SIGKDD Explor Newsl 2009 ; 11 ( 1 ): 26 - 31 .
80. Oinn T , Addis M , Ferris J , Marvin D , Senger M , Greenwood M , Carver T , Glover
K , Pocock MR , Wipat A , Li P . Taverna: A tool for the composition and enactment
of bioinformatics workfl ows. Bioinformatics 2004 ; 20 ( 17 ): 3045 - 3054 .
81. Goble CA , Bhagat J , Aleksejevs S , Cruickshank D , Michaelides D , Newman D ,
Borkum M , Bechhofer S , Roos M , Li P , De Roure D . myExperiment: A repository
and social network for the sharing of bioinformatics workfl ows. Nucl Acids Res
2010 ; 38 ( Suppl ): W677 - 682 .
82. Kuhn T , Willighagen EL , Zielesny A , Steinbeck C . CDK - Taverna: An open work-
fl ow environment for cheminformatics. BMC Bioinform 2010 ; 11 ( 1 ): 159 .
83. Wingu Elements. Available: https://wingu.com/ .