christoph_steinbeck's library 445 articles Export

	Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time [My Copy] Journal of Chemical Information and Modeling, Vol. 47, No. 2. (1 March 2007), pp. 302-317. by S. Joshua Swamidass, Pierre Baldi posted to databases fingerprints searching by christoph_steinbeck on 2008-10-04 17:23:30 as along with 2 people mijam baldigroup
	Big data: The future of biocuration [My Copy] Nature, Vol. 455, No. 7209. (03 September 2008), pp. 47-50. by Doug Howe, Maria Costanzo, Petra Fey, et al.Takashi Gojobori, Linda Hannick, Winston Hide, David P. Hill, Renate Kania, Mary Schaeffer, Susan St Pierre, Simon Twigger, Owen White, Seung Yon Rhee posted to curation databases by christoph_steinbeck on 2008-10-01 08:01:04 as along with 24 people and 1 group welliegirl mtaschuk applebyb shankark abhishek_tiwari kshameer barriot eesruiz daforerog allysonlister guhjy jfr lindenb natstreet thomaskelder druvus vobios hpiwowar amarois Zephyrus psique fgibson dullhunk neils Roswell Cancer Crosstalk
	Support vector machines for the estimation of aqueous solubility [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {43}, No. {6}. (NOV {2003}) by P. Lind, T. Maltseva posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	NMRShiftDB - Constructing a free chemical information system with open-source components [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {43}, No. {6}. (NOV {2003}) by C. Steinbeck, S. Krause, S. Kuhn posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	BRENDA, the enzyme database: updates and major new developments [My Copy] NUCLEIC ACIDS RESEARCH, Vol. {32}, No. {Sp. Iss. SI}. (JAN {2004}) by I. Schomburg, A. Chang, C. Ebeling, et al.M. Gremse, C. Heldt, G. Huhn, D. Schomburg posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Evolutionary-algorithm-based strategy for computer-assisted structure elucidation [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {44}, No. {2}. (MAR {2004}) by Y. Q. Han, C. Steinbeck posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Chemical Markup, XML, and the World Wide Web. 5. Applications of chemical metadata in RSS aggregators [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {44}, No. {2}. (MAR {2004}) by Murray P. Rust, H. S. Rzepa, M. J. Williamson, E. L. Willighagen posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Counterexamples in chemical ring perception [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {44}, No. {2}. (MAR {2004}) by F. Berger, C. Flamm, P. M. Gleiss, J. Leydold, P. F. Stadler posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Automated drawing of structural molecular formulas under constraints [My Copy] JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, Vol. {44}, No. {3}. (MAY {2004}) by P. C. Fricker, M. Gastreich, M. Rarey posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Classification of chemical compounds to support complex queries in a pathway database [My Copy] COMPARATIVE AND FUNCTIONAL GENOMICS, Vol. {5}, No. {2}. (MAR {2004}) by U. Wittig, A. Weidemann, R. Kania, C. Peiss, I. Rojas posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming [My Copy] JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, Vol. {18}, No. {3}. (MAR {2004}) by A. Pedretti, L. Villa, G. Vistoli posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Representation and use of chemistry in the global electronic age [My Copy] ORGANIC & BIOMOLECULAR CHEMISTRY, Vol. {2}, No. {22}. ({2004}) by Murray P. Rust, H. S. Rzepa, S. M. Tyrrell, Y. Zhang posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	A ligand-centric analysis of the diversity and evolution of protein-ligand relationships in E-coli [My Copy] JOURNAL OF MOLECULAR BIOLOGY, Vol. {347}, No. {2}. (MAR {2005}) by I. Nobeli, R. V. Spriggs, R. A. George, J. M. Thornton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Metabolic pathway analysis web service (Pathway Hunter Tool at CUBIC) [My Copy] BIOINFORMATICS, Vol. {21}, No. {7}. (APR {2005}) by S. A. Rahman, P. Advani, R. Schunk, R. Schrader, D. Schomburg posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Encoding and decoding graphical chemical structures as two-dimensional (PDF417) barcodes [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {45}, No. {3}. (MAY {2005}) by M. Karthikeyan, A. Bender posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Virtual computational chemistry laboratory - design and description [My Copy] JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, Vol. {19}, No. {6}. (JUN {2005}) by I. V. Tetko, J. Gasteiger, R. Todeschini, et al.A. Mauri, D. Livingstone, P. Ertl, V. Palyulin, E. Radchenko, N. S. Zefirov, A. S. Makarenko, V. Y. Tanchuk, V. V. Prokopenko posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Chemical markup, XML, and the world wide web. 6. CMLReact, an XML vocabulary for chemical reactions [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {46}, No. {1}. (JAN {2006}) by G. L. Holliday, Murray P. Rust, H. S. Rzepa posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Optimizing the use of open-source software applications in drug discovery [My Copy] DRUG DISCOVERY TODAY, Vol. {11}, No. {3-4}. (FEB {2006}) by W. J. Geldenhuys, K. E. Gaasch, M. Watson, D. D. Allen, C. J. Van der Schyf posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	All-atom molecular dynamics studies of the full-length beta-amyloid peptides [My Copy] CHEMICAL PHYSICS, Vol. {323}, No. {1}. (MAR {2006}) by E. Luttmann, G. Fels posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	A bioinformatician's view of the metabolome [My Copy] BIOESSAYS, Vol. {28}, No. {5}. (MAY {2006}) by I. Nobeli, J. M. Thornton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Blue Obelisk - Interoperability in chemical informatics [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {46}, No. {3}. (MAY {2006}) by R. Guha, M. T. Howard, G. R. Hutchison, et al.Murray P. Rust, H. Rzepa, C. Steinbeck, J. Wegner, E. L. Willighagen posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Recent developments of the Chemistry Development Kit (CDK) - An open-source Java library for chemo- and bioinformatics [My Copy] CURRENT PHARMACEUTICAL DESIGN, Vol. {12}, No. {17}. ({2006}) by C. Steinbeck, C. Hoppe, S. Kuhn, M. Floris, R. Guha, E. L. Willighagen posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	A Java chemical structure editor supporting the modular chemical descriptor language (MCDL) [My Copy] MOLECULES, Vol. {11}, No. {4}. (APR {2006}) by Sergei V. Trepalin, Alexander V. Yarkov, Igor V. Pletnev, Andrei A. Gakh posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Observing local and global properties of metabolic pathways: `load points' and `choke points' in the metabolic networks [My Copy] BIOINFORMATICS, Vol. {22}, No. {14}. (JUL {2006}) by Syed A. Rahman, Dietmar Schomburg posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Predicting Caco-2 permeability using support vector machine and Chemistry Development Kit [My Copy] JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES, Vol. {9}, No. {2}. (MAY {2006}) by Guangli Ma, Yiyu Cheng posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:13 as
	Classifying the world anti-doping agency's 2005 prohibited list using the Chemistry Development Kit fingerprint [My Copy] COMPUTATIONAL LIFE SCIENCES II, PROCEEDINGS, Vol. {4216} ({2006}) by Edward O. Cannon, John B. O. Mitchell posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Cognate ligand domain mapping for enzymes [My Copy] JOURNAL OF MOLECULAR BIOLOGY, Vol. {364}, No. {4}. (DEC {2006}) by Matthew Bashton, Irene Nobeli, Janet M. Thornton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Prediction of oxidoreductase-catalyzed reactions based on atomic properties of metabolites [My Copy] BIOINFORMATICS, Vol. {22}, No. {24}. (DEC {2006}) by Fangping Mu, Pat J. Unkefer, Clifford J. Unkefer, William S. Hlavacek posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Bioclipse: an open source workbench for chemo- and bioinformatics [My Copy] BMC BIOINFORMATICS, Vol. {8} (FEB {2007}) by Ola Spjuth, Tobias Helmus, Egon L. Willighagen, et al.Stefan Kuhn, Martin Eklund, Johannes Wagener, Peter M. Rust, Christoph Steinbeck, Jarl E. S. Wikberg posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Flux (2): Comparison of molecular mutation and crossover operators for ligand-based de novo design [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {2}. (MAR {2007}) by Uli Fechner, Gisbert Schneider posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Molecular query language (MQL) - A context-free grammar for substructure matching [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {2}. (MAR {2007}) by Ewgenij Proschak, Joerg K. Wegner, Andreas Schueller, Gisbert Schneider, Uli Fechner posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Vibalizer: A free, web-based tool for rapid, quantitative comparison and analysis of calculated vibrational modes [My Copy] JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. {28}, No. {7}. (MAY {2007}) by Anthony K. Grafton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	SmiLib v2.0: A Java-based tool for rapid combinatorial library enumeration [My Copy] QSAR & COMBINATORIAL SCIENCE, Vol. {26}, No. {3}. (MAR {2007}) by Andreas Schueller, Volker Haehnke, Gisbert Schneider posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Janocchio - a Java applet for viewing 3D structures and calculating NMR couplings and NOEs [My Copy] MAGNETIC RESONANCE IN CHEMISTRY, Vol. {45}, No. {7}. (JUL {2007}) by David A. Evans, Michael J. Bodkin, Richard S. Baker, Gary J. Sharman posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Benchmarking of QSAR models for blood-brain barrier permeation [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {4}. (JUL {2007}) by Dmitry A. Konovalov, Danny Coomans, Eric Deconinck, Yvan V. Heyden posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Web service infrastructure for chemoinformatics [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {4}. (JUL {2007}) by Xiao Dong, Kevin E. Gilbert, Rajarshi Guha, et al.Randy Heiland, Jungkee Kim, Marlon E. Pierce, Geoffrey C. Fox, David J. Wild posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Recent advances in chemoinformatics [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {4}. (JUL {2007}) by Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Jorg K. Wegner, Herman van Vlijmen posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Computer-aided structure elucidation of organic compounds: Recent advances [My Copy] QUIMICA NOVA, Vol. {30}, No. {5}. (SEP {2007}) by Ricardo Stefani, Paulo, Fernando B. Da Costa posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Ontology aided modeling of organic reaction mechanisms with flexible and fragment based XML markup procedures [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {47}, No. {5}. (SEP {2007}) by Punnaivanam Sankar, Gnanasekaran Aghila posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Identification of P-gp substrates using a random forest method based on chemistry development kit descriptors [My Copy] CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, Vol. {28}, No. {10}. (OCT {2007}) by Ma G. Li, Zhao X. Ping, Cheng Y. Yu posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Carbon-fate maps for metabolic reactions [My Copy] BIOINFORMATICS, Vol. {23}, No. {23}. (DEC {2007}) by Fangping Mu, Robert F. Williams, Clifford J. Unkefer, Pat J. Unkefer, James R. Faeder, William S. Hlavacek posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Shapelets: Possibilities and limitations of shape-based virtual screening [My Copy] JOURNAL OF COMPUTATIONAL CHEMISTRY, Vol. {29}, No. {1}. (JAN {2008}) by Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Automated manipulation of systems biology models using libSBML within Taverna workflows [My Copy] BIOINFORMATICS, Vol. {24}, No. {2}. (JAN {2008}) by Peter Li, Tom Oinn, Stian Soiland, Douglas B. Kell posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	PROCOGNATE: a cognate ligand domain mapping for enzymes [My Copy] NUCLEIC ACIDS RESEARCH, Vol. {36}, No. {Sp. Iss. SI}. (JAN {2008}) by Matthew Bashton, Irene Nobeli, Janet M. Thornton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Molecular docking for substrate identification: The short-chain dehydrogenases/reductases [My Copy] JOURNAL OF MOLECULAR BIOLOGY, Vol. {375}, No. {3}. (JAN {2008}) by Angelo D. Favia, Irene Nobeli, Fabian Glaser, Janet M. Thornton posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	A hierarchical clustering methodology for the estimation of toxicity [My Copy] TOXICOLOGY MECHANISMS AND METHODS, Vol. {18}, No. {2-3}. ({2008}) by Todd M. Martin, Paul Harten, Raghuraman Venkatapathy, Shashikala Das, Douglas M. Young posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:12 as
	Distributed chemical computing using ChemStar: An open source Java remote method invocation architecture applied to large scale molecular data from PubChem [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {48}, No. {4}. (APR {2008}) by M. Karthikeyan, S. Krishnan, Anil K. Pandey, Andreas Bender, Alexander Tropsha posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:11 as
	Computer-assisted structure verification and elucidation tools in NMR-based structure elucidation [My Copy] PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, Vol. {53}, No. {1-2}. (JUL {2008}) by M. E. Elyashberg, Aj, G. E. Martin posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:11 as
	Detection of IUPAC and IUPAC-like chemical names [My Copy] BIOINFORMATICS, Vol. {24}, No. {13}. (JUL {2008}) by Roman Klinger, Corinna Kolarik, Juliane Fluck, Martin H. Apitius, Christoph M. Friedrich posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:11 as
	A Web Service infrastructure for thermochemical data [My Copy] JOURNAL OF CHEMICAL INFORMATION AND MODELING, Vol. {48}, No. {7}. (JUL {2008}) by Christopher P. Paolini, Subrata Bhattachatjee posted to citingcdk by christoph_steinbeck on 2008-09-12 09:55:11 as

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bibliography	391
steinbeck	391
sciences	111
current	111
in	111
chemical	99
earth	98
contentsrphysical	98
chemistry	90
citingcdk	51
nmr	35
structure	28
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prediction	18
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design	15
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nuclear-magnetic-resonance	12
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molecules	11
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c-13	11
information	10
structural	10
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generation	9
parameters	9
search	9
resonance	9
binding	8
nuclear	8
selection	7
program	7
physical	7
networks	7
models	7
natural-products	7
docking	6
physics	6
model	6
matrix	6
exchange	6
magnetic-resonance	6
chemistrychemical	6
calculations	6
coefficients	6
jcamp-dx	6
2d	6
chemical-shifts	6
proteins	6
coupling-constants	6
data	6
similarity	5
distance	5
binding-affinity	5
spectral	5
set	5
h-1	5
biology	5
automated	5
library	5
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database	5
biophysics	5
symmetry	5
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products	5
shifts	5
methods	5
ligands	5
organic-compounds	5
natural	5
databases	5
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h-1-nmr	4
infrared-spectra	4
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magnetic	4
perception	4
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structure-property	4
domain	4
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graph-theory	1
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dynamic	1
scoring	1
coat	1
marine	1
2-state	1
location	1
two-dimensional	1
quadratic	1
diffraction	1
mycotoxins	1
chemicals	1
genomics	1
propofol	1

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