Volume 2, supplement issue 1, May 2010
5th German Conference on Cheminformatics: 23. CIC-Workshop
- Issue editors
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- Frank Oellien
- Uli Fechner
- Thomas Engel
82 articles in this issue
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Bingo from SciTouch LLC: chemistry cartridge for Oracle database
Authors
- Dmitry Pavlov
- Mikhail Rybalkin
- Boris Karulin
- Content type: Free software session presentation
- Open Access
- Published: 04 May 2010
- Article: F1
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Dingo: 2D molecule and reaction structural formula rendering library
Authors
- Mikhail Kozhevnikov
- Boris Karulin
- Content type: Free software session presentation
- Open Access
- Published: 04 May 2010
- Article: F2
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OrChem
Authors
- Mark Rijnbeek
- Content type: Free software session presentation
- Open Access
- Published: 04 May 2010
- Article: F3
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Systems chemistry: from chemical self-replication to trisoligo-based nanoconstruction
Authors
- Günter von Kiedrowski
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O1
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The role of systems modeling in drug discovery and predictive health
Authors
- Eberhard O Voit
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O2
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Molecular bioactivity extrapolation to novel targets by support vector machines
Authors (first, second and last of 5)
- Gerard JP Van Westen
- JK Wegner
- A Bender
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O3
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Representation and searching of biomolecules
Authors (first, second and last of 6)
- Joeseph L Durant
- WL Chen
- JG Nourse
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O4
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Cross-validation is dead. Long live cross-validation! Model validation based on resampling
Authors
- Knut Baumann
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O5
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A unified approach to the applicability domain problem of QSAR models
Authors
- Dragos Horvath
- Gilles Marcou
- Alexandre Varnek
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O6
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Quantifying model errors using similarity to training data
Authors
- Rob D Brown
- JD Honeycutt
- SL Aaron
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O7
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A Branch-and-Bound approach for tautomer enumeration
Authors (first, second and last of 4)
- Torsten Thalheim
- R-U Ebert
- G Schüürmann
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O8
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KnowledgeSpace - a publicly available virtual chemistry space
Authors (first, second and last of 4)
- Carsten Detering
- H Claussen
- C Lemmen
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O9
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3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?
Authors
- Gerhard Wolber
- T Seidel
- F Bendix
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O10
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The protein flexibility in receptor-ligand docking simulations
Authors
- Frank Tristram
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O11
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Random molecular substructures as fragment-type descriptors
Authors
- José Batista
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O12
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Making people's lives easier, better and more beautiful - and how computer-aided materials design may help
Authors
- Thomas Kostka
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O13
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Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics
Authors
- Carsten Wittekindt
- H Kuhn
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O14
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Mechanistic studies on the ring-opening polymerisation of D,L-lactide with zinc guanidine complexes
Authors (first, second and last of 4)
- S Herres-Pawlis
- J Börner
- U Flörke
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O15
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ChemSpider - building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry
Authors (first, second and last of 5)
- Anthony J Williams
- Valery Tkachenko
- Graham McCann
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O16
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Integration of chemical information with protein sequences and 3D structures
Authors
- Adel Golovin
- K Henrick
- G Kleywegt
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O17
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Personalized information spaces: improved access to chemical digital libraries
Authors (first, second and last of 5)
- O Koepler
- W-T Balke
- S Tönnies
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O18
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Current aspects and future trends of computer-aided rescaffolding
Authors
- Karl-Heinz Baringhaus
- Gerhard Hessler
- Thomas Klabunde
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O19
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The membrane bound aromatic p-hydroxybenzoic acid oligoprenyltransferase (UbiA) - how iterative improvements lead to a realistic structure that offers new insights into functional aspects of prenyl transferases and terpene synthases
Authors (first, second and last of 6)
- W Brandt
- J Kufka
- L Wessjohann
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O20
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CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes
Authors (first, second and last of 5)
- Björn Sommer
- T Dingersen
- C Gamroth
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O21
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Approaching the limits: scoring functions for affinity prediction
Authors
- Christoph Sotriffer
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O22
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Ion permeation through neuronal nAChR ion channel
Authors
- Jens Krüger
- G Fels
- Content type: Oral presentation
- Open Access
- Published: 04 May 2010
- Article: O23
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CWM global search - an internet search engine for the chemist
Authors
- Alexander Kos
- H-J Himmler
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P1
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The status of the InChI project and the InChI trust
Authors
- Stephen Heller
- Alan McNaught
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P2
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jsMolEditor: an open source molecule editor for the next generation web
Authors
- L Duan
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P3
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Mining public-source databases for structure-activity relationships
Authors
- Bernd Wendt
- Fabian Bös
- Ulrike Uhrig
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P4
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OCHEM - on-line CHEmical database & modeling environment
Authors (first, second and last of 7)
- Sergii Novotarskyi
- Iurii Sushko
- Igor Tetko
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P5
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ChEBI: a chemistry ontology and database
Authors (first, second and last of 7)
- Paula de Matos
- A Dekker
- Christoph Steinbeck
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P6
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Comparing manual and automated extraction of chemical entities from documents
Authors
- Christian Tyrchan
- Sorel Muresan
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P7
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Embedded infrastructure for primary data in chemistry
Authors (first, second and last of 6)
- Igor Grbavac
- Oliver Koepler
- J Brase
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P8
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Prediction of the partition coefficient between air and body compartments from the chemical structure
Authors (first, second and last of 4)
- Stefanie Stöckl
- R Kühne
- G Schüürmann
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P9
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Modelling dissociation constants of organic acids by local molecular parameters
Authors (first, second and last of 4)
- Haiying Yu
- R Kühne
- G Schüürmann
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P10
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Where are the boundaries? Automated pocket detection for druggability studies
Authors
- Andrea Volkamer
- T Grombacher
- Matthias Rarey
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P11
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Protein negative/positively cooperative binding to zwitterionic/anionic vesicles
Authors
- F Torrens
- G Castellano
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P12
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CARTESIUS: a group function based toolkit for hybrid molecular modelling
Authors
- Mikhail Rudenko
- AL Tchougreeff
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P13
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Molecular fragments chemoinformatics
Authors (first, second and last of 5)
- Hubert Kuhn
- Stefan Neumann
- Achim Zielesny
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P14
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A theoretical investigation of microhydration of amino acids
Authors (first, second and last of 4)
- Catherine Michaux
- J Wouters
- Eric A Perpète
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P15
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Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models
Authors
- Olaf van den Hoven
- Gerard van Westen
- Andreas Bender
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P16
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pharmACOphore: multiple flexible ligand alignment based on ant colony optimization
Authors (first, second and last of 5)
- Gerhard Hessler
- Oliver Korb
- TE Exner
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P17
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Bioisosteric similarity of drugs in virtual screening
Authors
- Michael C Hutter
- Markus Krier
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P18
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Updating existing QSAR models: selection and weighting of new data
Authors
- Tomas Öberg
- T Liu
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P19
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DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR
Authors
- Dennis M Krüger
- Holger Gohlke
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P20
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Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships
Authors
- Eugen Lounkine
- Jürgen Bajorath
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P21
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Systematic extraction of structure-activity relationship information from biological screening data
Authors
- Mathias Wawer
- L Peltason
- Jürgen Bajorath
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P22
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High throughput in-silico screening against flexible protein receptors
Authors (first, second and last of 5)
- Horacio Pérez-Sánchez
- Bernhard Fischer
- Wolfgang Wenzel
- Content type: Poster presentation
- Open Access
- Published: 04 May 2010
- Article: P23