Volume 6 Supplement 1

9th German Conference on Chemoinformatics, GCC2013

Meeting abstracts

Edited by Uli Fechner

Publication of this supplement was funded by the CIC division of the German Chemical Society (GDCh).

9th German Conference on Chemoinformatics. Go to conference site.

Fulda, Germany10-12 November 2013

Content type: Poster presentation

Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P34

Published on: 11 March 2014
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Content type: Poster presentation

Entropy gain due to water release upon ligand binding

Authors: Mazen Ahmad, Olga Kalinina and Thomas Lengauer

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P35

Published on: 11 March 2014
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Content type: Poster presentation

Elucidating protein-protein interactions using the HYDE scoring function

Authors: Eva Vennmann, Nadine Schneider, Gudrun Lange and Matthias Rarey

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P36

Published on: 11 March 2014
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Content type: Poster presentation

Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach

Authors: Ashutosh Kumar, Akihiro Ito, Mikako Hirohama, Minoru Yoshida and Kam YJ Zhang

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P37

Published on: 11 March 2014
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Content type: Poster presentation

Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms

Authors: Marwah Haitham Al Laila, Nurul Malim and Nur’Aini Abdul Rashid

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P38

Published on: 11 March 2014
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Content type: Poster presentation

Computational evaluation of the η6-arene during the ATH of imines on Noyori’s RuII catalyst

Authors: Petr Kacer, Sot Petr, Jan Pechacek, Jakub Januscak and Marek Kuzma

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P39

Published on: 11 March 2014
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Content type: Poster presentation

Dualsteric modulators of the M2 muscarinic acetylcholine receptor

Authors: Marcel Bermudez and Gerhard Wolber

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P40

Published on: 11 March 2014
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Content type: Poster presentation

Consistency of sugar structures and their annotation in the PDB

Authors: Deepti Jaiswal, David Sehnal, Radka Svobodová Vařeková, Crina-Maria Ionescu and Jaroslav Koča

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P41

Published on: 11 March 2014
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Content type: Poster presentation

Towards understanding the chemical environment effect on gold-containing clusters

Authors: Doreen Mollenhauer and Nicola Gaston

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P42

Published on: 11 March 2014
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Content type: Poster presentation

Exploiting solvent effects in drug design and optimization

Authors: Jean-Francois Truchon, Kristina Grabowski, Barbara Sander and Alain Ajamian

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P43

Published on: 11 March 2014
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Content type: Poster presentation

Fuzzy context specific matched molecular pairs

Authors: Peter Schmidtke and Vincent le Guilloux

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P44

Published on: 11 March 2014
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Content type: Poster presentation

A new method for rapid comparison of protein binding pockets by capturing spatial distributions

Authors: Timo Krotzky and Gerhard Klebe

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P45

Published on: 11 March 2014
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Content type: Poster presentation

Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA

Authors: Anna M Perna, Thomas Schmidt, Tim Fugmann, Nicole Tegtmeyer, Steffen Backert, Silja Wessler and G Schneider

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P46

Published on: 11 March 2014
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Content type: Poster presentation

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation

Authors: Daniel Reker, Tiago Rodrigues, Petra Schneider and Gisbert Schneider

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P47

Published on: 11 March 2014
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Content type: Poster presentation

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

Authors: Jens Kunze, Nickolay Todoroff, Tiago Rodrigues, Petra Schneider and Gisbert Schneider

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P48

Published on: 11 March 2014
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Content type: Poster presentation

Go with the flow: de-orphaning focused combinatorial libraries

Authors: Michael Reutlinger, Tiago Rodrigues, Petra Schneider and Gisbert Schneider

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P49

Published on: 11 March 2014
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Content type: Poster presentation

Discovery of novel α-amylase inhibitors using structure-based drug design

Authors: Jamil Al-Asri and Gerhard Wolber

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P50

Published on: 11 March 2014
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Content type: Poster presentation

ChemicalToolBoX and its application on the study of the drug like and purchasable space

Authors: Xavier Lucas, Björn A Grüning and Stefan Günther

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P51

Published on: 11 March 2014
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Content type: Poster presentation

Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web

Authors: Katrin Stierand, Tim Harder, Lothar Wissler, Christian Lemmen and Matthias Rarey

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P52

Published on: 11 March 2014
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Content type: Poster presentation

Parameterization to NDDO-based polarizable force field

Authors: Heike Thomas, Matthias Hennemann, Stefan Guessregen and Timothy Clark

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P53

Published on: 11 March 2014
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Journal of Cheminformatics

9th German Conference on Chemoinformatics, GCC2013

Meeting abstracts

Ushering the Cactvs Toolkit into the Python Age (without breaking the legacy)

Entropy gain due to water release upon ligand binding

Elucidating protein-protein interactions using the HYDE scoring function

Identification of SUMO activating enzyme 1 inhibitors utilizing virtual screening approach

Accelerating turbo similarity searching in chemoinformatics on multicore and GPU platforms

Computational evaluation of the η6-arene during the ATH of imines on Noyori’s RuII catalyst

Dualsteric modulators of the M2 muscarinic acetylcholine receptor

Consistency of sugar structures and their annotation in the PDB

Towards understanding the chemical environment effect on gold-containing clusters

Exploiting solvent effects in drug design and optimization

Fuzzy context specific matched molecular pairs

A new method for rapid comparison of protein binding pockets by capturing spatial distributions

Peptide lineup against Gram-negative bacterial infection – first-in-class peptide inhibitor of H. pylori HtrA

Target prediction by cascaded self-organizing maps for ligand de-orphaning and side-effect investigation

Targeting flexibility: a structure-based computational study revealing allosteric HIV-1 protease inhibitors

Go with the flow: de-orphaning focused combinatorial libraries

Discovery of novel α-amylase inhibitors using structure-based drug design

ChemicalToolBoX and its application on the study of the drug like and purchasable space

Accessing Open PHACTS: interactive exploration of compounds and targets from the semantic web

Parameterization to NDDO-based polarizable force field

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