Articles
Volume 2 Supplement 1
5th German Conference on Cheminformatics: 23. CIC-Workshop
- Meeting abstracts - A single PDF containing all abstracts in this Supplement is available here.
- from 5th German Conference on Cheminformatics: 23. CIC-Workshop
- Goslar, Germany
- 8-10 November 2009
- Edited by Frank Oellien, Uli Fechner and Thomas Engel
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Introduction
5th German Conference on Chemoinformatics: 23. CIC-Workshop. November 8-10, 2009, Goslar, Germany Frank Oellien, Uli Fechner, Thomas Engel Journal of Cheminformatics 2010, 2(Suppl 1):A1 (4 May 2010) |
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Free software session presentation
Bingo from SciTouch LLC: chemistry cartridge for Oracle database Dmitry Pavlov, Mikhail Rybalkin, Boris Karulin Journal of Cheminformatics 2010, 2(Suppl 1):F1 (4 May 2010) |
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Free software session presentation
Dingo: 2D molecule and reaction structural formula rendering library Mikhail Kozhevnikov, Boris Karulin Journal of Cheminformatics 2010, 2(Suppl 1):F2 (4 May 2010) |
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Free software session presentation
Mark Rijnbeek Journal of Cheminformatics 2010, 2(Suppl 1):F3 (4 May 2010) |
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Oral presentation
Systems chemistry: from chemical self-replication to trisoligo-based nanoconstruction Günter von Kiedrowski Journal of Cheminformatics 2010, 2(Suppl 1):O1 (4 May 2010) |
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Oral presentation
The role of systems modeling in drug discovery and predictive health Eberhard O Voit Journal of Cheminformatics 2010, 2(Suppl 1):O2 (4 May 2010) |
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Oral presentation
Molecular bioactivity extrapolation to novel targets by support vector machines Gerard JP Van Westen, JK Wegner, AP IJzerman, HWT Van Vlijmen, A Bender Journal of Cheminformatics 2010, 2(Suppl 1):O3 (4 May 2010) |
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Oral presentation
Representation and searching of biomolecules Joeseph L Durant, WL Chen, BD Christie, DL Grier, BA Leland, JG Nourse Journal of Cheminformatics 2010, 2(Suppl 1):O4 (4 May 2010) |
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Oral presentation
Cross-validation is dead. Long live cross-validation! Model validation based on resampling Knut Baumann Journal of Cheminformatics 2010, 2(Suppl 1):O5 (4 May 2010) |
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Oral presentation
A unified approach to the applicability domain problem of QSAR models Dragos Horvath, Gilles Marcou, Alexandre Varnek Journal of Cheminformatics 2010, 2(Suppl 1):O6 (4 May 2010) |
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Oral presentation
Quantifying model errors using similarity to training data Rob D Brown, JD Honeycutt, SL Aaron Journal of Cheminformatics 2010, 2(Suppl 1):O7 (4 May 2010) |
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Oral presentation
A Branch-and-Bound approach for tautomer enumeration Torsten Thalheim, R-U Ebert, R Kühne, G Schüürmann Journal of Cheminformatics 2010, 2(Suppl 1):O8 (4 May 2010) |
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Oral presentation
KnowledgeSpace - a publicly available virtual chemistry space Carsten Detering, H Claussen, M Gastreich, C Lemmen Journal of Cheminformatics 2010, 2(Suppl 1):O9 (4 May 2010) |
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Oral presentation
3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance? Gerhard Wolber, T Seidel, F Bendix Journal of Cheminformatics 2010, 2(Suppl 1):O10 (4 May 2010) |
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Oral presentation
The protein flexibility in receptor-ligand docking simulations Frank Tristram Journal of Cheminformatics 2010, 2(Suppl 1):O11 (4 May 2010) |
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Oral presentation
Random molecular substructures as fragment-type descriptors José Batista Journal of Cheminformatics 2010, 2(Suppl 1):O12 (4 May 2010) |
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Oral presentation
Thomas Kostka Journal of Cheminformatics 2010, 2(Suppl 1):O13 (4 May 2010) |
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Oral presentation
Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics Carsten Wittekindt, H Kuhn Journal of Cheminformatics 2010, 2(Suppl 1):O14 (4 May 2010) |
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Oral presentation
Mechanistic studies on the ring-opening polymerisation of D,L-lactide with zinc guanidine complexes S Herres-Pawlis, J Börner, Vieira I dos Santos, U Flörke Journal of Cheminformatics 2010, 2(Suppl 1):O15 (4 May 2010) |
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Oral presentation
Anthony J Williams, Valery Tkachenko, Sergey Golotvin, Richard Kidd, Graham McCann Journal of Cheminformatics 2010, 2(Suppl 1):O16 (4 May 2010) |
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Oral presentation
Integration of chemical information with protein sequences and 3D structures Adel Golovin, K Henrick, G Kleywegt Journal of Cheminformatics 2010, 2(Suppl 1):O17 (4 May 2010) |
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Oral presentation
Personalized information spaces: improved access to chemical digital libraries O Koepler, W-T Balke, B Köhncke, I Sens, S Tönnies Journal of Cheminformatics 2010, 2(Suppl 1):O18 (4 May 2010) |
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Oral presentation
Current aspects and future trends of computer-aided rescaffolding Karl-Heinz Baringhaus, Gerhard Hessler, Thomas Klabunde Journal of Cheminformatics 2010, 2(Suppl 1):O19 (4 May 2010) |
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Oral presentation
W Brandt, J Kufka, D Schulze, E Schulze, F Rausch, L Wessjohann Journal of Cheminformatics 2010, 2(Suppl 1):O20 (4 May 2010) |
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Oral presentation
CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes Björn Sommer, T Dingersen, S Schneider, S Rubert, C Gamroth Journal of Cheminformatics 2010, 2(Suppl 1):O21 (4 May 2010) |
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Oral presentation
Approaching the limits: scoring functions for affinity prediction Christoph Sotriffer Journal of Cheminformatics 2010, 2(Suppl 1):O22 (4 May 2010) |
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Oral presentation
Ion permeation through neuronal nAChR ion channel Jens Krüger, G Fels Journal of Cheminformatics 2010, 2(Suppl 1):O23 (4 May 2010) |
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Oral presentation
Fleksy: a flexible approach to induced fit docking Markus Wagener, SB Nabuurs, J de Vlieg Journal of Cheminformatics 2010, 2(Suppl 1):O24 (4 May 2010) |
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Poster presentation
CWM global search - an internet search engine for the chemist Alexander Kos, H-J Himmler Journal of Cheminformatics 2010, 2(Suppl 1):P1 (4 May 2010) |
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Poster presentation
The status of the InChI project and the InChI trust Stephen Heller, Alan McNaught Journal of Cheminformatics 2010, 2(Suppl 1):P2 (4 May 2010) |
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Poster presentation
jsMolEditor: an open source molecule editor for the next generation web L Duan Journal of Cheminformatics 2010, 2(Suppl 1):P3 (4 May 2010) |
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Poster presentation
Mining public-source databases for structure-activity relationships Bernd Wendt, Fabian Bös, Ulrike Uhrig Journal of Cheminformatics 2010, 2(Suppl 1):P4 (4 May 2010) |
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Poster presentation
OCHEM - on-line CHEmical database & modeling environment Sergii Novotarskyi, Iurii Sushko, R Körner, Anil Kumar, Matthias Rupp, VV Prokopenko, Igor Tetko Journal of Cheminformatics 2010, 2(Suppl 1):P5 (4 May 2010) |
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Poster presentation
ChEBI: a chemistry ontology and database Paula de Matos, A Dekker, M Ennis, Janna Hastings, K Haug, S Turner, Christoph Steinbeck Journal of Cheminformatics 2010, 2(Suppl 1):P6 (4 May 2010) |
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Poster presentation
Comparing manual and automated extraction of chemical entities from documents Christian Tyrchan, Sorel Muresan Journal of Cheminformatics 2010, 2(Suppl 1):P7 (4 May 2010) |
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Poster presentation
Embedded infrastructure for primary data in chemistry Igor Grbavac, Oliver Koepler, S Dohmeyer-Fischer, Gregor Fels, Irina Sens, J Brase Journal of Cheminformatics 2010, 2(Suppl 1):P8 (4 May 2010) |
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Poster presentation
Stefanie Stöckl, R Kühne, R-U Ebert, G Schüürmann Journal of Cheminformatics 2010, 2(Suppl 1):P9 (4 May 2010) |
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Poster presentation
Modelling dissociation constants of organic acids by local molecular parameters Haiying Yu, R Kühne, R-U Ebert, G Schüürmann Journal of Cheminformatics 2010, 2(Suppl 1):P10 (4 May 2010) |
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Poster presentation
Where are the boundaries? Automated pocket detection for druggability studies Andrea Volkamer, T Grombacher, Matthias Rarey Journal of Cheminformatics 2010, 2(Suppl 1):P11 (4 May 2010) |
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Poster presentation
Protein negative/positively cooperative binding to zwitterionic/anionic vesicles F Torrens, G Castellano Journal of Cheminformatics 2010, 2(Suppl 1):P12 (4 May 2010) |
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Poster presentation
CARTESIUS: a group function based toolkit for hybrid molecular modelling Mikhail Rudenko, AL Tchougreeff Journal of Cheminformatics 2010, 2(Suppl 1):P13 (4 May 2010) |
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Poster presentation
Molecular fragments chemoinformatics Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Carsten Wittekindt, Achim Zielesny Journal of Cheminformatics 2010, 2(Suppl 1):P14 (4 May 2010) |
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Poster presentation
A theoretical investigation of microhydration of amino acids Catherine Michaux, J Wouters, D Jacquemin, Eric A Perpète Journal of Cheminformatics 2010, 2(Suppl 1):P15 (4 May 2010) |
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Poster presentation
Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models Olaf van den Hoven, Gerard van Westen, Andreas Bender Journal of Cheminformatics 2010, 2(Suppl 1):P16 (4 May 2010) |
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Poster presentation
pharmACOphore: multiple flexible ligand alignment based on ant colony optimization Gerhard Hessler, Oliver Korb, P Monecke, T Stützle, TE Exner Journal of Cheminformatics 2010, 2(Suppl 1):P17 (4 May 2010) |
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Poster presentation
Bioisosteric similarity of drugs in virtual screening Michael C Hutter, Markus Krier Journal of Cheminformatics 2010, 2(Suppl 1):P18 (4 May 2010) |
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Poster presentation
Updating existing QSAR models: selection and weighting of new data Tomas Öberg, T Liu Journal of Cheminformatics 2010, 2(Suppl 1):P19 (4 May 2010) |
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Poster presentation
Dennis M Krüger, Holger Gohlke Journal of Cheminformatics 2010, 2(Suppl 1):P20 (4 May 2010) |
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Poster presentation
Eugen Lounkine, Jürgen Bajorath Journal of Cheminformatics 2010, 2(Suppl 1):P21 (4 May 2010) |
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Poster presentation
Systematic extraction of structure-activity relationship information from biological screening data Mathias Wawer, L Peltason, Jürgen Bajorath Journal of Cheminformatics 2010, 2(Suppl 1):P22 (4 May 2010) |
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Poster presentation
High throughput in-silico screening against flexible protein receptors Horacio Pérez-Sánchez, Bernhard Fischer, Daria Kokh, Holger Merlitz, Wolfgang Wenzel Journal of Cheminformatics 2010, 2(Suppl 1):P23 (4 May 2010) |
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Poster presentation
Oliver Koch, T Jäger, L Flohé, PM Selzer Journal of Cheminformatics 2010, 2(Suppl 1):P24 (4 May 2010) |
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Poster presentation
Oliver Korb, S Bowden, T Olsson, D Frenkel, J Liebeschuetz, J Cole Journal of Cheminformatics 2010, 2(Suppl 1):P25 (4 May 2010) |
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Poster presentation
Picking out polymorphs: H-bond prediction and crystal structure stability Peter TA Galek, Frank H Allen, László Fábián Journal of Cheminformatics 2010, 2(Suppl 1):P26 (4 May 2010) |
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Poster presentation
Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist Matthias Rupp, T Schroeter, R Steri, Ewgenij Proschak, K Hansen, H Zettl, O Rau, M Schubert-Zsilavecz, K-R Müller, Gisbert Schneider Journal of Cheminformatics 2010, 2(Suppl 1):P27 (4 May 2010) |
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Poster presentation
OrChem: an open source chemistry search engine for Oracle Mark L Rijnbeek, Christoph Steinbeck Journal of Cheminformatics 2010, 2(Suppl 1):P28 (4 May 2010) |
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Poster presentation
Ksenia Oguievetskaia, Laetitia Martin-Chanas, Artem Vorotyntsev, Olivia Doppelt-Azeroual, Xavier Brotel, Stewart A Adcock, Alexandre G de Brevern, Francois Delfaud, Fabrice Moriaud Journal of Cheminformatics 2010, 2(Suppl 1):P29 (4 May 2010) |
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Poster presentation
Learning antibacterial activity against G Marcou, N Lachiche, L Brillet, J-M Paris, A Varnek Journal of Cheminformatics 2010, 2(Suppl 1):P30 (4 May 2010) |
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Poster presentation
Multi-parameter scoring functions for ligand- and structure-based Fabian Bös, KM Smith, Q Liu Journal of Cheminformatics 2010, 2(Suppl 1):P31 (4 May 2010) |
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Poster presentation
Ligand-side tautomer enumeration and scoring for structure-based drug-design Thomas Seidel, G Wolber Journal of Cheminformatics 2010, 2(Suppl 1):P32 (4 May 2010) |
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Poster presentation
Maximum-score diversity selection for early drug discovery Thorsten Meinl, C Ostermann, O Nimz, A Zaliani, MR Berthold Journal of Cheminformatics 2010, 2(Suppl 1):P33 (4 May 2010) |
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Poster presentation
Progress on an open source computer-assisted structure elucidation suite (SENECA) Stefan Kuhn, Christoph Steinbeck Journal of Cheminformatics 2010, 2(Suppl 1):P34 (4 May 2010) |
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Poster presentation
Prediction of highly-connected 'hub'-proteins in protein interaction networks using QSAR M Hsing, K Byler, A Cherkasov Journal of Cheminformatics 2010, 2(Suppl 1):P35 (4 May 2010) |
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Poster presentation
Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets Georg Hinselmann, Nikolas Fechner, A Jahn, Andreas Zell Journal of Cheminformatics 2010, 2(Suppl 1):P36 (4 May 2010) |
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Poster presentation
A comparative study of C Matijssen Journal of Cheminformatics 2010, 2(Suppl 1):P37 (4 May 2010) |
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Poster presentation
Kernel-based estimation of the applicability domain of QSAR models Nikolas Fechner, Georg Hinselmann, A Jahn, A Zell Journal of Cheminformatics 2010, 2(Suppl 1):P38 (4 May 2010) |
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Poster presentation
Expanding and understanding metabolite space Julio E Peironcely, Andreas Bender, M Rojas-Chertó, T Reijmers, L Coulier, T Hankemeier Journal of Cheminformatics 2010, 2(Suppl 1):P39 (4 May 2010) |
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Poster presentation
Classification of CYP450 1A2 inhibitors using PubChem data Sergii Novotarskyi, Iurii Sushko, R Körner, AK Pandey, Igor Tetko Journal of Cheminformatics 2010, 2(Suppl 1):P40 (4 May 2010) |
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Poster presentation
Applicability domain for classification problems Iurii Sushko, S Novotarskyi, AK Pandey, R Körner, Igor Tetko Journal of Cheminformatics 2010, 2(Suppl 1):P41 (4 May 2010) |
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Poster presentation
Automatic pharmacophore model generation using weighted substructure assignments Andreas Jahn, H Planatscher, Georg Hinselmann, Nikolas Fechner, A Zell Journal of Cheminformatics 2010, 2(Suppl 1):P42 (4 May 2010) |
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Poster presentation
A combined combinatorial and pKa-based approach to ligand protonation states Tim ten Brink, Thomas E Exner Journal of Cheminformatics 2010, 2(Suppl 1):P43 (4 May 2010) |
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Poster presentation
Semi-empirical derived descriptors for the modelling of properties of N-containing heterocycles Alexander Entzian, Horst Bögel, Mirko Buchholz, Ulrich Heiser Journal of Cheminformatics 2010, 2(Suppl 1):P44 (4 May 2010) |
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Poster presentation
QSAR of anti-inflammatory drugs Veronica R Khayrullina, H Bögel Journal of Cheminformatics 2010, 2(Suppl 1):P45 (4 May 2010) |
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Poster presentation
Fingerprint-based detection of acute aquatic toxicity Luca Pireddu, L Michielan, M Floris, P Rodriguez-Tomé, S Moro Journal of Cheminformatics 2010, 2(Suppl 1):P46 (4 May 2010) |
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Poster presentation
Adaptive matrix metrics for molecular descriptor assessment in QSPR classification Axel J Soto, Marc Strickert, GE Vazquez Journal of Cheminformatics 2010, 2(Suppl 1):P47 (4 May 2010) |
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Poster presentation
Evolutionary design of selective adenosine receptor ligands Horst van der Eelke, J Kruisselbrink, A Aleman, MT Emmerich, Andreas Bender, AP IJzerman Journal of Cheminformatics 2010, 2(Suppl 1):P48 (4 May 2010) |
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Poster presentation
Ionotropic GABA receptors: modelling and design of selective ligands Vladimir A Palyulin, EV Radchenko, DE Osolodkin, VI Chupakhin, NS Zefirov Journal of Cheminformatics 2010, 2(Suppl 1):P49 (4 May 2010) |
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Poster presentation
PoseView -- molecular interaction patterns at a glance Katrin Stierand, Matthias Rarey Journal of Cheminformatics 2010, 2(Suppl 1):P50 (4 May 2010) |
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Poster presentation
Get the best from substructure mining Jeroen Kazius Journal of Cheminformatics 2010, 2(Suppl 1):P51 (4 May 2010) |
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Poster presentation
Rescoring of docking poses using force field-based methods Nina M Fischer, WM Schneider, O Kohlbacher Journal of Cheminformatics 2010, 2(Suppl 1):P52 (4 May 2010) |
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Poster presentation
The pipelined metabolite identification based on MS fragmentation Miguel Rojas-Cherto, PT Kasper, Peironcely Julio E, T Reijmers, RJ Vreeken, T Hankemeier Journal of Cheminformatics 2010, 2(Suppl 1):P53 (4 May 2010) |
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Poster presentation
SBE13, a newly identified inhibitor of inactive polo-like kinase 1 Sarah Keppner, Ewgenij Proschak, Gisbert Schneider, B Spänkuch Journal of Cheminformatics 2010, 2(Suppl 1):P54 (4 May 2010) |
