Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

Meeting abstracts

Edited by Uli Fechner

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

8th German Conference on Chemoinformatics: 26 CIC-Workshop. Go to conference site.

Goslar, Germany11-13 November 2012

Page 1 of 2

8th German Conference on Chemoinformatics

Authors: Uli Fechner

Citation: Journal of Cheminformatics 2013 5(Suppl 1):A1

Content type: Introduction Published on: 22 March 2013
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Get your chemistry right with KNIME

Authors: Thorsten Meinl and Gregory Landrum

Citation: Journal of Cheminformatics 2013 5(Suppl 1):F1

Content type: Oral presentation Published on: 22 March 2013
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Targeting protein dynamics in drug design

Authors: Rebecca C Wade

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O1

Content type: Oral presentation Published on: 22 March 2013
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Protein modeling and molecular dynamic studies of two new surfactant proteins

Authors: Felix Rausch, Wolfgang Brandt, Martin Schicht, Lars Bräuer and Friedrich Paulsen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O2

Content type: Oral presentation Published on: 22 March 2013
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The MoSGrid - e-science gateway: molecular simulations in a distributed computing environment

Authors: Lars Packschies, Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Martin Kruse, Ulrich Lang, Ralph Müller-Pfefferkorn, Patrick Schäfer…

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O3

Content type: Oral presentation Published on: 22 March 2013
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Reproducibility in cheminformatics and computational chemistry research: certainly we can do better than this

Authors: Gregory A Landrum

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O4

Content type: Oral presentation Published on: 22 March 2013
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Statistical modeling of value distributions of similarity coefficients in virtual screening and its application to predicting fingerprint search performance

Authors: Martin Vogt and Jürgen Bajorath

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O5

Content type: Oral presentation Published on: 22 March 2013
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FMCS: a novel algorithm for the multiple MCS problem

Authors: Andrew Dalke and Janna Hastings

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O6

Content type: Oral presentation Published on: 22 March 2013
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How to pick a winning team: approaches towards the selection of computationally derived protein structures for ensemble-based virtual screening

Authors: Barbara Sander, Oliver Korb, Jason Cole and Jonathan W Essex

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O7

Content type: Oral presentation Published on: 22 March 2013
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Let's talk about rings

Authors: Matthias Rarey, Adrian Kolodzik and Sascha Urbaczek

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O8

Content type: Oral presentation Published on: 22 March 2013
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Toxicological knowledge discovery by mining emerging patterns from toxicity data

Authors: Richard Sherhod, Valerie J Gillet, Thierry Hanser, Philip N Judson and Jonathan D Vessey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O9

Content type: Oral presentation Published on: 22 March 2013
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Computational prediction of heterogeneous interface properties at the atomic level

Authors: Lucio Colombi Ciacchi

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O10

Content type: Oral presentation Published on: 22 March 2013
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Theoretical and experimental study of the pH-dependent interaction of amino acids and MFI-type zeolite

Authors: Kai Stueckenschneider, Juliane Merz, Victor Milman and Gerhard Schembecker

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O11

Content type: Oral presentation Published on: 22 March 2013
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Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules

Authors: Johannes Kirchmair, Andrew Howlett, Julio Peironcely, Daniel S Murrell, Mark Williamson, Samuel E Adams, Thomas Hankemeier, Leo van Buren, Guus Duchateau, Werner Klaffke and Robert C Glen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O12

Content type: Oral presentation Published on: 22 March 2013
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3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D

Authors: Paolo Tosco and Andreas Klamt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O13

Content type: Oral presentation Published on: 22 March 2013
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Dataset overlap density analysis

Authors: Andreas H Göller

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O14

Content type: Oral presentation Published on: 22 March 2013
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Efficient maximum common subgraph (MCS) searching of large chemical databases

Authors: Roger A Sayle, Jose Batista and J Andrew Grant

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O15

Content type: Oral presentation Published on: 22 March 2013
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International chemical identifier for chemical reactions

Authors: Guenter Grethe, Jonathan Goodman and Chad Allen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O16

Content type: Oral presentation Published on: 22 March 2013
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Challenges in agrochemicals design

Authors: KJ Schleifer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O17

Content type: Oral presentation Published on: 22 March 2013
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Development of a pharmacorphore model for pharmacological chaperones targeting mutant trafficking-deficient CNG channels

Authors: Charlotta PI Schärfe, Joachim Taeger, Peggy Reuter, Nina M Fischer, Jens Krüger, Bernd Wissinger and Oliver Kohlbacher

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O18

Content type: Oral presentation Published on: 22 March 2013
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Modifications to glucose-6-phosphate dehydrogenase for industrial applications: predictions and tests

Authors: Martin Mosisch, Jan Simons, Lutz Hilterhaus and Andrew Torda

Citation: Journal of Cheminformatics 2013 5(Suppl 1):O19

Content type: Oral presentation Published on: 22 March 2013
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Molecular modelling studies of synthesized pentacyclo-undecane peptides as potential HIV-1 wild type C-SA protease inhibitors

Authors: Bahareh Honarparvar, Hendrik G Kruger, Mahmoud ES Soliman, Glenn EM Maguire and Thavendran Govender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P1

Content type: Poster presentation Published on: 22 March 2013
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In silico characterization of the motor subunit of the e.coli. restriction-modification system EcoR1241

Authors: Dhiraj Sinha, Morteza Khabiri, David Reha and Rudiger Ettrich

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P2

Content type: Poster presentation Published on: 22 March 2013
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TorsionAnalyzer: exploring conformational space

Authors: Christin Schärfer, Tanja Schulz-Gasch and Matthias Rarey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P3

Content type: Poster presentation Published on: 22 March 2013
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Molecular simulations of peptides and proteins with Molecular Fragment Dynamics (MFD)

Authors: Andreas Truszkowski, Annamaria Fiethen, Hubert Kuhn, Achim Zielesny and Matthias Epple

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P4

Content type: Poster presentation Published on: 22 March 2013
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Automatic docking of a small number of ligands into a large number of binding sites

Authors: Alexander Kos

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P5

Content type: Poster presentation Published on: 22 March 2013
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PREDator - a new structure-based approach for cross-reactivity predictions

Authors: Florian Koelling

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P6

Content type: Poster presentation Published on: 22 March 2013
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Towards a complete structure of the hERG channel

Authors: Peter Schmidtke, Ciantar Marine, Isabelle Theret and Pierre Ducrot

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P7

Content type: Poster presentation Published on: 22 March 2013
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The importance of template choice in homology modeling. A 5-HT₆R case study

Authors: Krzysztof Rataj, Jagna Witek, Stefan Mordalski, Tomasz Kościółek and Andrzej J Bojarski

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P8

Content type: Poster presentation Published on: 22 March 2013
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Stability of single and double layer fibrillar amyloid-β oligomers

Authors: Anna Kahler, Anselm HC Horn and Heinrich Sticht

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P9

Content type: Poster presentation Published on: 22 March 2013
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Is the novel amyloid-β tetramer fold a stable conformation?

Authors: Eileen Socher, Anselm HC Horn and Heinrich Sticht

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P10

Content type: Poster presentation Published on: 22 March 2013
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ParaDockS - an open-source framework for molecular docking: implementation of target-class-specific scoring methods

Authors: Michael Scharfe, Martin Pippel and Wolfgang Sippl

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P11

Content type: Poster presentation Published on: 22 March 2013
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Nemesis - a molecular modeling package

Authors: Jakub Štěpán, Petr Kulhánek, Milan Lenčo, Zora Střelcová, Aleš Křenek and Jaroslav Koča

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P12

Content type: Poster presentation Published on: 22 March 2013
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Simulation of transport processes and chemical reactions in building materials

Authors: Carina Jehn and Frank Schmidt-Döhl

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P13

Content type: Poster presentation Published on: 22 March 2013
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Force-field-based minimizations of protein-ligand complexes in the blink of an eye

Authors: Lennart Heinzerling and Matthias Rarey

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P14

Content type: Poster presentation Published on: 22 March 2013
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Annotating targets with pathways: extending approaches to mode of action analysis

Authors: Sonia Liggi, Alexios Koutsoukas, Yasaman Kalantar Motamedi, Robert C Glen and Andreas Bender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P15

Content type: Poster presentation Published on: 22 March 2013
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Efficient mining of protein kinase structural data

Authors: Stephen Maginn, Andrew Henry, Paul Labute, Johannes Maier and Nels Thorsteinson

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P16

Content type: Poster presentation Published on: 22 March 2013
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Combination of fingerprints and MCS-based (inSARa) networks for Structure-Activity-Relationship analysis

Authors: Sabrina Wollenhaupt and Knut Baumann

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P17

Content type: Poster presentation Published on: 22 March 2013
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In silico target prediction: identification of on- and off-targets for crop protection agents

Authors: Rucha K Chiddarwar, Andreas Bender and Sebastian Rohrer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P18

Content type: Poster presentation Published on: 22 March 2013
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A next-generation chemistry database cartridge

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P19

Content type: Poster presentation Published on: 22 March 2013
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Taking the PubChem web sketcher to the next level

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P20

Content type: Poster presentation Published on: 22 March 2013
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MycPermCheck: the Mycobacterium tuberculosispermeability prediction tool for small molecules

Authors: Benjamin Merget, David Zilian, Tobias Müller and Christoph A Sotriffer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P21

Content type: Poster presentation Published on: 22 March 2013
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Analysis of naphthoquinone derivatives as topoisomerase I inhibitors using fragment based QSAR

Authors: Bastikar Virupaksha, Gupte Alpana, Khadke Prashant, Deshpande Uday and Desideri Alessandro

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P22

Content type: Poster presentation Published on: 22 March 2013
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Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms

Authors: Sergii Novotarskyi, Iurii Sushko, Robert Koerner and Igor V Tetko

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P23

Content type: Poster presentation Published on: 22 March 2013
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Revised classification of kinases based on bioactivity data: the importance of data density and choice of visualization

Authors: Shardul Paricharak, Tom Klenka, Martin Augustin, Umesh A Patel and Andreas Bender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P24

Content type: Poster presentation Published on: 22 March 2013
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The influence of hashed fingerprints density on the machine learning methods performance

Authors: Sabina Smusz, Rafał Kurczab and Andrzej J Bojarski

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P25

Content type: Poster presentation Published on: 22 March 2013
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Relating GPCRs pharmacological space based on ligands chemical similarities

Authors: Alexios Koutsoukas, Rubben Torella, George Drakakis, Andreas Bender and Robert C Glen

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P26

Content type: Poster presentation Published on: 22 March 2013
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Combining SFCscore with Random Forests leads to improved affinity prediction for protein-ligand complexes

Authors: D Zilian and CA Sotriffer

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P27

Content type: Poster presentation Published on: 22 March 2013
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Application of Structural Interaction Fingerpints (SIFts) into post-docking analysis - insight into activity and selectivity

Authors: Jagna Witek, Krzysztof Rataj, Stefan Mordalski, Sabina Smusz, Tomasz Kosciolek and Andrzej J Bojarski

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P28

Content type: Poster presentation Published on: 22 March 2013
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Extended graph-based models for enhanced similarity retrieval in Cavbase

Authors: Timo Krotzky, Thomas Fober, Marco Mernberger, Gerhard Klebe and Eyke Hüllermeier

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P29

Content type: Poster presentation Published on: 22 March 2013
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8th German Conference on Chemoinformatics: 26 CIC-Workshop

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