Volume 3 Supplement 1

6th German Conference on Chemoinformatics, GCC 2010

Meeting abstracts

Edited by Frank Oellien, Uli Fechner and Thomas Engel

6th German Conference on Chemoinformatics, GCC 2010. Go to conference site.

Goslar, Germany7-9 November 2010

Page 1 of 2

German Conference on Chemoinformatics 2010 – organizers' notes

Authors: Frank Oellien, Uli Fechner and Thomas Engel

Citation: Journal of Cheminformatics 2011 3(Suppl 1):I1

Content type: Introduction Published on: 19 April 2011
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Hand in the snow

Authors: Colleen Fitzpatrick

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O1

Content type: Oral presentation Published on: 19 April 2011
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Cross-project HTS-datamining

Authors: Wolfgang Guba and Daniel Stoffler

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O2

Content type: Oral presentation Published on: 19 April 2011
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Making sure there's a "give" associated with the "take": producing and using open-source software in big pharma

Authors: Gregory Landrum, Richard Lewis, Andrew Palmer, Nikolaus Stiefl and Anna Vulpetti

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O3

Content type: Oral presentation Published on: 19 April 2011
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Chemical ontologies: what are they, what are they for and what are the challenges

Authors: Janna Hastings, Nico Adams, Marcus Ennis, Duncan Hull and Christoph Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O4

Content type: Oral presentation Published on: 19 April 2011
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Cheminformatics and computational chemistry in lead optimisation

Authors: Andrew R Leach

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O5

Content type: Oral presentation Published on: 19 April 2011
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Computational metabolomics – a field at the boundaries of cheminformatics and bioinformatics

Authors: Christoph Steinbeck, Stefan Kuhn, Kalai Vanii Jayaseelan and Pablo Moreno

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O6

Content type: Oral presentation Published on: 19 April 2011
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Representation of Markush structures: from molecules toward patents

Authors: Szabolcs Csepregi, Nóra Máté, Róbert Wágner, Tamás Csizmazia, Szilárd Dóránt, Erika Bíró, Tim Dudgeon, Ali Baharev and Ferenc Csizmadia

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O7

Content type: Oral presentation Published on: 19 April 2011
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Graph kernels for chemoinformatics – a critical discussion

Authors: Matthias Rupp

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O8

Content type: Oral presentation Published on: 19 April 2011
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WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry

Authors: Dan J Warner, Stephen A St-Gallay and Edward J Griffen

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O9

Content type: Oral presentation Published on: 19 April 2011
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Phototoxicity – from molecular descriptors to classification models

Authors: Friedemann Schmidt, Andreas Evers, Alexander Amberg, Gerhard Hessler, Catherine Robles and Karl-Heinz Baringhaus

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O10

Content type: Oral presentation Published on: 19 April 2011
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Constraint counting on RNA and ribosomal structures: linking flexibility and function

Authors: Simone Fulle and Holger Gohlke

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O11

Content type: Oral presentation Published on: 19 April 2011
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Chemical pattern visualization in 2D – the SMARTSviewer

Authors: Karen Schomburg, Hans-Christian Ehrlich, Katrin Stierand and Matthias Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O12

Content type: Oral presentation Published on: 19 April 2011
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Composite multiscale chemical informatics for formulations: challenges and solutions

Authors: Johannes GEM Fraaije and Ruben Serral Gracia

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O13

Content type: Oral presentation Published on: 19 April 2011
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De novodesign of molecular wires with optimal properties for solar energy conversion

Authors: Noel M O’Boyle, Casey M Campbell and Geoffrey R Hutchison

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O14

Content type: Oral presentation Published on: 19 April 2011
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Thermodynamic models and factual data banks - ideal tools for the development of chemical processes

Authors: Jürgen Gmehling

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O15

Content type: Oral presentation Published on: 19 April 2011
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Improved chemical text mining of patents using infinite dictionaries, translation and automatic spelling correction

Authors: Roger A Sayle, Plamen Petrov, Jon Winter and Sorel Muresan

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O16

Content type: Oral presentation Published on: 19 April 2011
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Molecular simulation grid

Authors: 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…

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O17

Content type: Oral presentation Published on: 19 April 2011
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On the validity of popular assumptions in computational drug design

Authors: Gerhard Klebe

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O18

Content type: Oral presentation Published on: 19 April 2011
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Predicting drug polypharmacology using a novel surface property similarity-based approach

Authors: Violeta I Perez-Nueno, Vishwesh Venkatraman, Lazaros Mavridis and David W Ritchie

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O19

Content type: Oral presentation Published on: 19 April 2011
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Generation of structure-based pharmacophores using energetic analysis – application on fragment docking

Authors: Kathryn Loving, Noeris Salam, Daniel Cappel and Woody Sherman

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O20

Content type: Oral presentation Published on: 19 April 2011
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Towards targeting protein-protein interfaces with small molecules

Authors: Holger Gohlke, Alexander Metz, Christopher Pfleger, Dennis M Krüger and Sina Kazemi

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O21

Content type: Oral presentation Published on: 19 April 2011
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Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs)

Authors: Hannes G Wallnoefer, Torsten Lingott, José María Gutiérrez, Irmgard Merfort and Klaus R Liedl

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O22

Content type: Oral presentation Published on: 19 April 2011
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Virtual screening using structure-based consensus pharmacophore models and ensemble docking based on MD-generated conformations

Authors: Oliver Koch, Daniel Cappel, Monika Nocker, Timo Jaeger, Leopold Flohé, Christoph Sotriffer and Paul Selzer

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O23

Content type: Oral presentation Published on: 19 April 2011
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Computational nanotechnology for functional coatings

Authors: Welchy Leite Cavalcanti, Michael Hoffmann, Marc Amkreutz and Peter Schiffels

Citation: Journal of Cheminformatics 2011 3(Suppl 1):O24

Content type: Oral presentation Published on: 19 April 2011
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Analysis and comparison of 2D fingerprints: insights into database screening performance using eight fingerprint methods

Authors: J Duan, M Sastry, SL Dixon, JF Lowrie and W Sherman

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P1

Content type: Poster presentation Published on: 19 April 2011
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Discovering HDAC class II selective inhibitors by multidisciplinary approach

Authors: S Lorenzi, A Beccari, D Carettoni, M Rubino and V Nardese

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P2

Content type: Poster presentation Published on: 19 April 2011
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Ketcher: web-based chemical structure editor

Authors: B Karulin and M Kozhevnikov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P3

Content type: Poster presentation Published on: 19 April 2011
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Indigo: universal cheminformatics API

Authors: D Pavlov, M Rybalkin, B Karulin, M Kozhevnikov, A Savelyev and A Churinov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P4

Content type: Poster presentation Published on: 19 April 2011
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CDK-Taverna 2.0: migration and enhancements of an open-source pipelining solution

Authors: A Truszkowski, S Neumann, A Zielesny, E Willighagen and C Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P5

Content type: Poster presentation Published on: 19 April 2011
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Free-Wilson in the 21st Century – evolution of a versatile toolkit for SAR analysis

Authors: Brad Sherborne

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P6

Content type: Poster presentation Published on: 19 April 2011
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Application of spectrophores™ to map vendor chemical space using self-organising maps

Authors: G Thijs, W Langenaeker and H De Winter

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P7

Content type: Poster presentation Published on: 19 April 2011
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Visualization and virtual screening in molecular property spaces

Authors: A Klenner, M Reutlinger and G Schneider

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P8

Content type: Poster presentation Published on: 19 April 2011
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Novel ADMET design tool for chemists

Authors: DW Miller, R Fraczkiewicz and WS Woltosz

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P9

Content type: Poster presentation Published on: 19 April 2011
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Rational, computer-aided design of multi-target ligands

Authors: J Achenbach and E Proschak

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P10

Content type: Poster presentation Published on: 19 April 2011
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Searching substructures in fragment spaces

Authors: H-C Ehrlich and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P11

Content type: Poster presentation Published on: 19 April 2011
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chemfp - fast and portable fingerprint formats and tools

Authors: AP Dalke

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P12

Content type: Poster presentation Published on: 19 April 2011
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Hydrogen placement in protein-ligand complexes under consideration of tautomerism

Authors: S Bietz, S Urbaczek and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P13

Content type: Poster presentation Published on: 19 April 2011
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MoSGrid – a molecular simulation grid as a new tool in computational chemistry, biology and material science

Authors: 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…

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P14

Content type: Poster presentation Published on: 19 April 2011
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A framework and workflow system for virtual screening and molecular docking

Authors: M Schumann, M Röttig, NM Fischer and O Kohlbacher

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P15

Content type: Poster presentation Published on: 19 April 2011
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QSPR designer – a program to design and evaluate QSPR models. Case study on pK_aprediction

Authors: O Skřehota, RS Vařeková, S Geidl, M Kudera, D Sehnal, C-M Ionescu and J Koča

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P16

Content type: Poster presentation Published on: 19 April 2011
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Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

Authors: VA Palyulin, DI Osolodkin and NS Zefirov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P17

Content type: Poster presentation Published on: 19 April 2011
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Application of a chemical reactivity database to predict toxicity for reactive mechanisms

Authors: JAH Schwöbel, JC Madden and MTD Cronin

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P18

Content type: Poster presentation Published on: 19 April 2011
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Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Authors: P Moreno, KV Jayaseelan and C Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P19

Content type: Poster presentation Published on: 19 April 2011
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Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Authors: 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…

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P20

Content type: Poster presentation Published on: 19 April 2011
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LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations

Authors: P Czodrowski, CR Søndergaard, S Dohm, G Klebe and JE Nielsen

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P21

Content type: Poster presentation Published on: 19 April 2011
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Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

Authors: I dos Santos Vieira, J Börner, U Flörke and S Herres-Pawlis

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P22

Content type: Poster presentation Published on: 19 April 2011
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Quantum chemical calculations on a unified pH scale for all phases

Authors: SK Goll, D Himmel, I Leito and I Krossing

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P23

Content type: Poster presentation Published on: 19 April 2011
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Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation

Authors: T Thalheim, D Wondrousch, S Stöckl, D Mulliner, R-U Ebert, R Kühne and G Schüürmann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P24

Content type: Poster presentation Published on: 19 April 2011
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Atomistic details of the phosphodiester cleavage of ribonuclease H

Authors: B Elsässer and G Fels

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P25

Content type: Poster presentation Published on: 19 April 2011
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6th German Conference on Chemoinformatics, GCC 2010

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