Articles
Volume 3 Supplement 1
6th German Conference on Chemoinformatics, GCC 2010
- Meeting abstracts - A single PDF containing all abstracts in this supplement is available here.
- from 6th German Conference on Chemoinformatics, GCC 2010
- Goslar, Germany
- 7-9 November 2010
- Edited by Frank Oellien, Uli Fechner and Thomas Engel
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Introduction
German Conference on Chemoinformatics 2010 – organizers' notes Frank Oellien, Uli Fechner, Thomas Engel Journal of Cheminformatics 2011, 3(Suppl 1):I1 (19 April 2011) |
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Oral presentation
Colleen Fitzpatrick Journal of Cheminformatics 2011, 3(Suppl 1):O1 (19 April 2011) |
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Oral presentation
Wolfgang Guba, Daniel Stoffler Journal of Cheminformatics 2011, 3(Suppl 1):O2 (19 April 2011) |
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Oral presentation
Gregory Landrum, Richard Lewis, Andrew Palmer, Nikolaus Stiefl, Anna Vulpetti Journal of Cheminformatics 2011, 3(Suppl 1):O3 (19 April 2011) |
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Oral presentation
Chemical ontologies: what are they, what are they for and what are the challenges Janna Hastings, Nico Adams, Marcus Ennis, Duncan Hull, Christoph Steinbeck Journal of Cheminformatics 2011, 3(Suppl 1):O4 (19 April 2011) |
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Oral presentation
Cheminformatics and computational chemistry in lead optimisation Andrew R Leach Journal of Cheminformatics 2011, 3(Suppl 1):O5 (19 April 2011) |
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Oral presentation
Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics Christoph Steinbeck, Stefan Kuhn, Kalai Vanii Jayaseelan, Pablo Moreno Journal of Cheminformatics 2011, 3(Suppl 1):O6 (19 April 2011) |
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Oral presentation
Representation of Markush structures: from molecules toward patents Szabolcs Csepregi, Nóra Máté, Róbert Wágner, Tamás Csizmazia, Szilárd Dóránt, Erika Bíró, Tim Dudgeon, Ali Baharev, Ferenc Csizmadia Journal of Cheminformatics 2011, 3(Suppl 1):O7 (19 April 2011) |
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Oral presentation
Graph kernels for chemoinformatics – a critical discussion Matthias Rupp Journal of Cheminformatics 2011, 3(Suppl 1):O8 (19 April 2011) |
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Oral presentation
Dan J Warner, Stephen A St-Gallay, Edward J Griffen Journal of Cheminformatics 2011, 3(Suppl 1):O9 (19 April 2011) |
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Oral presentation
Phototoxicity – from molecular descriptors to classification models Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles, Karl-Heinz Baringhaus Journal of Cheminformatics 2011, 3(Suppl 1):O10 (19 April 2011) |
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Oral presentation
Constraint counting on RNA and ribosomal structures: linking flexibility and function Simone Fulle, Holger Gohlke Journal of Cheminformatics 2011, 3(Suppl 1):O11 (19 April 2011) |
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Oral presentation
Chemical pattern visualization in 2D – the SMARTSviewer Karen Schomburg, Hans-Christian Ehrlich, Katrin Stierand, Matthias Rarey Journal of Cheminformatics 2011, 3(Suppl 1):O12 (19 April 2011) |
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Oral presentation
Composite multiscale chemical informatics for formulations: challenges and solutions Johannes GEM Fraaije, Ruben Gracia Journal of Cheminformatics 2011, 3(Suppl 1):O13 (19 April 2011) |
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Oral presentation
Noel M O’Boyle, Casey M Campbell, Geoffrey R Hutchison Journal of Cheminformatics 2011, 3(Suppl 1):O14 (19 April 2011) |
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Oral presentation
Thermodynamic models and factual data banks - ideal tools for the development of chemical processes Jürgen Gmehling Journal of Cheminformatics 2011, 3(Suppl 1):O15 (19 April 2011) |
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Oral presentation
Roger A Sayle, Plamen Petrov, Jon Winter, Sorel Muresan Journal of Cheminformatics 2011, 3(Suppl 1):O16 (19 April 2011) |
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Oral presentation
Jens Krüger, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Gregor Fels, Sandra Gesing, Richard Grunzke, Oliver Kohlbacher, Nico Kruber, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Sonja Herres-Pawlis, Patrick Schäfer, Hans-Günther Schmalz, Thomas Steinke, Klaus-Dieter Warzecha, Martin Wewior Journal of Cheminformatics 2011, 3(Suppl 1):O17 (19 April 2011) |
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Oral presentation
On the validity of popular assumptions in computational drug design Gerhard Klebe Journal of Cheminformatics 2011, 3(Suppl 1):O18 (19 April 2011) |
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Oral presentation
Predicting drug polypharmacology using a novel surface property similarity-based approach Violeta I Perez-Nueno, Vishwesh Venkatraman, Lazaros Mavridis, David W Ritchie Journal of Cheminformatics 2011, 3(Suppl 1):O19 (19 April 2011) |
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Oral presentation
Kathryn Loving, Noeris Salam, Daniel Cappel, Woody Sherman Journal of Cheminformatics 2011, 3(Suppl 1):O20 (19 April 2011) |
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Oral presentation
Towards targeting protein-protein interfaces with small molecules Holger Gohlke, Alexander Metz, Christopher Pfleger, Dennis M Krüger, Sina Kazemi Journal of Cheminformatics 2011, 3(Suppl 1):O21 (19 April 2011) |
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Oral presentation
Hannes G Wallnoefer, Torsten Lingott, José Gutiérrez, Irmgard Merfort, Klaus R Liedl Journal of Cheminformatics 2011, 3(Suppl 1):O22 (19 April 2011) |
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Oral presentation
Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jaeger, Leopold Flohé, Christoph Sotriffer, Paul Selzer Journal of Cheminformatics 2011, 3(Suppl 1):O23 (19 April 2011) |
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Oral presentation
Computational nanotechnology for functional coatings Welchy Cavalcanti, Michael Hoffmann, Marc Amkreutz, Peter Schiffels Journal of Cheminformatics 2011, 3(Suppl 1):O24 (19 April 2011) |
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Poster presentation
J Duan, M Sastry, SL Dixon, JF Lowrie, W Sherman Journal of Cheminformatics 2011, 3(Suppl 1):P1 (19 April 2011) |
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Poster presentation
Discovering HDAC class II selective inhibitors by multidisciplinary approach S Lorenzi, A Beccari, D Carettoni, M Rubino, V Nardese Journal of Cheminformatics 2011, 3(Suppl 1):P2 (19 April 2011) |
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Poster presentation
Ketcher: web-based chemical structure editor B Karulin, M Kozhevnikov Journal of Cheminformatics 2011, 3(Suppl 1):P3 (19 April 2011) |
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Poster presentation
Indigo: universal cheminformatics API D Pavlov, M Rybalkin, B Karulin, M Kozhevnikov, A Savelyev, A Churinov Journal of Cheminformatics 2011, 3(Suppl 1):P4 (19 April 2011) |
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Poster presentation
CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution A Truszkowski, S Neumann, A Zielesny, E Willighagen, C Steinbeck Journal of Cheminformatics 2011, 3(Suppl 1):P5 (19 April 2011) |
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Poster presentation
Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis Brad Sherborne Journal of Cheminformatics 2011, 3(Suppl 1):P6 (19 April 2011) |
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Poster presentation
Application of spectrophores™ to map vendor chemical space using self-organising maps G Thijs, W Langenaeker, H De Winter Journal of Cheminformatics 2011, 3(Suppl 1):P7 (19 April 2011) |
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Poster presentation
Visualization and virtual screening in molecular property spaces A Klenner, M Reutlinger, G Schneider Journal of Cheminformatics 2011, 3(Suppl 1):P8 (19 April 2011) |
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Poster presentation
Novel ADMET design tool for chemists DW Miller, R Fraczkiewicz, WS Woltosz Journal of Cheminformatics 2011, 3(Suppl 1):P9 (19 April 2011) |
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Poster presentation
Rational, computer-aided design of multi-target ligands J Achenbach, E Proschak Journal of Cheminformatics 2011, 3(Suppl 1):P10 (19 April 2011) |
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Poster presentation
Searching substructures in fragment spaces H-C Ehrlich, M Rarey Journal of Cheminformatics 2011, 3(Suppl 1):P11 (19 April 2011) |
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Poster presentation
chemfp - fast and portable fingerprint formats and tools AP Dalke Journal of Cheminformatics 2011, 3(Suppl 1):P12 (19 April 2011) |
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Poster presentation
Hydrogen placement in protein-ligand complexes under consideration of tautomerism S Bietz, S Urbaczek, M Rarey Journal of Cheminformatics 2011, 3(Suppl 1):P13 (19 April 2011) |
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Poster presentation
G Birkenheuer, D Blunk, S Breuers, A Brinkmann, I dos Santos Vieira, G Fels, S Gesing, R Grunzke, S Herres-Pawlis, O Kohlbacher, N Kruber, J Krüger, U Lang, L Packschies, R Müller-Pfefferkorn, P Schäfer, H-G Schmalz, T Steinke, K-D Warzecha, M Wewior Journal of Cheminformatics 2011, 3(Suppl 1):P14 (19 April 2011) |
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Poster presentation
A framework and workflow system for virtual screening and molecular docking M Schumann, M Röttig, NM Fischer, O Kohlbacher Journal of Cheminformatics 2011, 3(Suppl 1):P15 (19 April 2011) |
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Poster presentation
QSPR designer – a program to design and evaluate QSPR models. Case study on pKa prediction O Skřehota, RS Vařeková, S Geidl, M Kudera, D Sehnal, C-M Ionescu, J Koča Journal of Cheminformatics 2011, 3(Suppl 1):P16 (19 April 2011) |
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Poster presentation
VA Palyulin, DI Osolodkin, NS Zefirov Journal of Cheminformatics 2011, 3(Suppl 1):P17 (19 April 2011) |
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Poster presentation
Application of a chemical reactivity database to predict toxicity for reactive mechanisms JAH Schwöbel, JC Madden, MTD Cronin Journal of Cheminformatics 2011, 3(Suppl 1):P18 (19 April 2011) |
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Poster presentation
P Moreno, KV Jayaseelan, C Steinbeck Journal of Cheminformatics 2011, 3(Suppl 1):P19 (19 April 2011) |
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Poster presentation
I Sushko, AK Pandey, S Novotarskyi, R Körner, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina, J Gasteiger, II Baskin, VA Palyulin, EV Radchenko, WJ Welsh, V Kholodovych, D Chekmarev, A Cherkasov, J Aires-de-Sousa, Q-Y Zhang, A Bender, F Nigsch, L Patiny, A Williams, V Tkachenko, IV Tetko et al. Journal of Cheminformatics 2011, 3(Suppl 1):P20 (19 April 2011) |
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Poster presentation
P Czodrowski, CR Søndergaard, S Dohm, G Klebe, JE Nielsen Journal of Cheminformatics 2011, 3(Suppl 1):P21 (19 April 2011) |
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Poster presentation
Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts I dos Santos Vieira, J Börner, U Flörke, S Herres-Pawlis Journal of Cheminformatics 2011, 3(Suppl 1):P22 (19 April 2011) |
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Poster presentation
Quantum chemical calculations on a unified pH scale for all phases SK Goll, D Himmel, I Leito, I Krossing Journal of Cheminformatics 2011, 3(Suppl 1):P23 (19 April 2011) |
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Poster presentation
Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation T Thalheim, D Wondrousch, S Stöckl, D Mulliner, R-U Ebert, R Kühne, G Schüürmann Journal of Cheminformatics 2011, 3(Suppl 1):P24 (19 April 2011) |
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Poster presentation
Atomistic details of the phosphodiester cleavage of ribonuclease H B Elsässer, G Fels Journal of Cheminformatics 2011, 3(Suppl 1):P25 (19 April 2011) |
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Poster presentation
Muse+TriposScore: a ligand-based de novo design approach F Bös, U Uhrig, BB Masek, JR Damewood Journal of Cheminformatics 2011, 3(Suppl 1):P26 (19 April 2011) |
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Poster presentation
A Del Rio, AJM Barbosa, F Caporuscio Journal of Cheminformatics 2011, 3(Suppl 1):P27 (19 April 2011) |
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Poster presentation
S Herres-Pawlis, R Haase, O Bienemann Journal of Cheminformatics 2011, 3(Suppl 1):P28 (19 April 2011) |
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Poster presentation
HYDEing the false positives – scoring for lead optimization N Schneider, G Lange, R Klein, C Lemmen, M Rarey Journal of Cheminformatics 2011, 3(Suppl 1):P29 (19 April 2011) |
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Poster presentation
Flexible alignment in 3D and its applications A Kalaszi, G Imre, M Vargyas Journal of Cheminformatics 2011, 3(Suppl 1):P30 (19 April 2011) |
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Poster presentation
Cavka – a new automatic pharmacophore elucidation method in progress F Koelling, K Baumann Journal of Cheminformatics 2011, 3(Suppl 1):P31 (19 April 2011) |
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Poster presentation
Confab – generation of diverse low energy conformers NM O’Boyle, T Vandermeersch, GR Hutchison Journal of Cheminformatics 2011, 3(Suppl 1):P32 (19 April 2011) |
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Poster presentation
S Kannan, W Sippl, M Zacharias Journal of Cheminformatics 2011, 3(Suppl 1):P33 (19 April 2011) |
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Poster presentation
J Dreher, K Baumann Journal of Cheminformatics 2011, 3(Suppl 1):P34 (19 April 2011) |
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Poster presentation
PARADOCKS – a framework for molecular docking M Pippel, R Meier, W Sippl Journal of Cheminformatics 2011, 3(Suppl 1):P35 (19 April 2011) |
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Poster presentation
DM Krüger, JI Garzón, PC Montes, H Gohlke Journal of Cheminformatics 2011, 3(Suppl 1):P36 (19 April 2011) |
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Poster presentation
Extraction of useful bioisostere replacments from the PDB T Ritschel, DJ Wood, J de Vlieg, M Wagener Journal of Cheminformatics 2011, 3(Suppl 1):P37 (19 April 2011) |
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Poster presentation
Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins M Scharfe, B Maurer, K Aktories, M Jung, W Sippl Journal of Cheminformatics 2011, 3(Suppl 1):P38 (19 April 2011) |
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Poster presentation
Brute-force pharmacophore assessment and scoring with Open3DQSAR P Tosco, T Balle Journal of Cheminformatics 2011, 3(Suppl 1):P39 (19 April 2011) |
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Poster presentation
Homology modelling of metabotropic glutamate receptor 2 S Mordalski, T Kosciolek, A Ravna, I Sylte, AJ Bojarski Journal of Cheminformatics 2011, 3(Suppl 1):P40 (19 April 2011) |
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Poster presentation
Evaluation of different machine learning methods for ligand-based virtual screening R Kurczab, S Smusz, AJ Bojarski Journal of Cheminformatics 2011, 3(Suppl 1):P41 (19 April 2011) |
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Poster presentation
T Kosciolek, S Mordalski, AJ Bojarski Journal of Cheminformatics 2011, 3(Suppl 1):P42 (19 April 2011) |
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Poster presentation
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes B Sommer, T Dingersen, C Gamroth, AJ Heissmann, G Lukat, R Rotzoll, S Rubert, A Schäfer, J Krüger Journal of Cheminformatics 2011, 3(Suppl 1):P43 (19 April 2011) |
