Volume 4 Supplement 1

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Meeting abstracts

Edited by Frank Oellien, Uli Fechner and Thomas Engel

7th German Conference on Chemoinformatics: 25 CIC-Workshop. Go to conference site.

Goslar, Germany6-8 November 2011

Page 2 of 2

From eScience to iScience “I want Answers not Links” – new ways to search the Internet

Authors: AJ Kos and D Steinen

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P22

Content type: Poster presentation Published on: 1 May 2012
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CLOUD – CeMM library of unique drugs

Authors: Patrick Markt, Gerhard Dürnberger, Jacques Colinge and Stefan Kubicek

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P23

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Activity-difference maps and consensus similarity measure characterize structure-activity relationships

Authors: José L Medina-Franco, Austin B Yongye, Jaime Pérez-Villanueva, Richard A Houghten and Karina Martínez-Mayorga

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P24

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Computer-guided discovery of epigenetics drugs: molecular modeling and identification of inhibitors of DNMT1

Authors: Jakyung Yoo and José L Medina-Franco

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P25

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A large scale classification of molecular fingerprints for the chemical space representation and SAR analysis

Authors: Fabian López-Vallejo, Jacob Waddell, Austin B Yongye, Richard A Houghten and José L Medina-Franco

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P26

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Computer-aided studies of molecular structure-comparison of measured and computed ECD spectra

Authors: Richard Moha and Verena Gossen

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P27

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Novel binding pocket descriptors based on DrugScore potential fields encoded by 3D Zernike descriptors

Authors: Britta Nisius, Fan Sha and Holger Gohlke

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P28

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Computational studies of flaviviruses: approaching to novel fusion inhibitors

Authors: Dmitry I Osolodkin, Liubov I Kozlovskaya, Galina G Karganova, Evgenia V Dueva, Vladimir A Palyulin, Nikolay S Zefirov and Vladimir M Pentkovski

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P29

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Identification of hot-spot regions of N-type Ca²⁺ channel receptor by homology modeling and molecular dynamics study, for structure-based blocker design

Authors: Ashish Pandey, Satyaprakash Tripathi and C Gopi Mohan

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P30

Content type: Poster presentation Published on: 1 May 2012
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SAR Analyzer: a tool for interactive SAR data visualization and navigation

Authors: Lisa Peltason and Daniel Stoffler

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P31

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Molecular dynamics simulations and docking of non-nucleoside reverse transcriptase inhibitors (NNRTIs): a possible approach to personalized HIV treatment

Authors: Florian D Roessler, Oliver Korb, Andreas Bender, Werner Maentele and Peter J Bond

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P32

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Modeling of molecular atomization energies using machine learning

Authors: Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller and O Anatole von Lilienfeld

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P33

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The assessment of computationally derived protein ensembles in protein-ligand docking

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

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P34

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Development of target-biased scoring functions for protein-ligand docking

Authors: Michael Scharfe, Martin Pippel and Wolfgang Sippl

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P35

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Systematic search for pairwise dependencies of torsion angles

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

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P36

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QSPR designer – employ your own descriptors in the automated QSAR modeling process

Authors: Ondřej Skřehota, Radka Svobodová Vařeková, Stanislav Geidl, Michal Kudera, David Sehnal, Crina-Maria Ionescu, Jan Žídek and Jaroslav Koča

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P37

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Adsorption of amino acids on MFI-type zeolite: DFT calculations and experimental results

Authors: Kai Stueckenschneider, Achim Zielesny and Gerhard Schembecker

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P38

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Guiding protein-ligand docking with different experimental NMR-data

Authors: Tim ten Brink, Ionut Onila, Adam Mazur, Oliver Korb, Heiko M Möller, Christian Griesinger, Teresa Carlomagno and Thomas E Exner

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P39

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Probabilistic classifier: generated using randomised sub-sampling of the feature space

Authors: Jonathan D Tyzack, Hamse Y Mussa and Robert C Glen

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P40

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Sodium dependent glucose transporter (SGLT) 1 / 2 - elucidating inhibitor SAR and selectivity using homology modelling and 3D QSAR studies

Authors: Susann Vorberg, Ina Koch and Christian Buning

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P41

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Postprocessing of molecular docking poses using binding free energy calculations

Authors: Kanin Wichapong and Wolfgang Sippl

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P42

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MyChemise: a 2D drawing software that uses morphing for visualisation purposes

Authors: Jörg-Hubertus Wilhelm

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P43

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INSARA: a new method for the analysis and visualization of Structure-Activity-Relationships

Authors: Sabrina Wollenhaupt and Knut Baumann

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P44

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In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study

Authors: Baljinder K Grewal and ME Sobhia

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P45

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Docking based 3D-QSAR studies applied at the BRAF inhibitors to understand the binding mechanism

Authors: Uzma Mahmood and Zaheer ul-Haq

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P46

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Preliminary characterization of N-trimethylchitosan as a nanocarrier for malarie vaccine

Authors: Petra O Nnamani, Ngozi J Nwodo and Scoles Giacinto

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P47

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Development of target focused library against drug target of P. falciparumusing SVM and Molecular docking

Authors: Sangeetha Subramaniam, Monica Mehrotra and Dinesh Gupta

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P48

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The GMX-Plugin for the CELLmicrocosmos MembraneEditor

Authors: Sebastian Rubert, Christian Gamroth, André J Heissmann, Gunther Lukat, Ralf Rotzoll, Alexander Schäfer, Jens Krüger and Björn Sommer

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P49

Content type: Poster presentation Published on: 1 May 2012
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Open access: changing the way chemistry is published

Authors: Jan Kuras and Bailey Fallon

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P50

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How often do follow-on activities occur - trends seen in a patent database for GPCRs

Authors: Christian Tyrchan and Sorel Muresan

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P51

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From chemical shift data through prediction to assignment and NMR LIMS - multiple functionalities of nmrshiftdb2

Authors: Stefan Kuhn, Nils E Schlörer, Heinz Kolshorn and Raphael Stoll

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P52

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A computational model for predicting the transport of compounds by ABCC2

Authors: Marta Pinto and Gerhard F Ecker

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P53

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Insights into binding events of GABA- and Tiagabine- analogues in the Gamma-Aminobutyric Acid Transporter 1 by means of Molecular Modelling

Authors: Barbara Zdrazil, Andreas Jurik, Regina Reicherstorfer, Thomas Stockner, Harald H Sitte and Gerhard F Ecker

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P54

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In silico pK_aprediction

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

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P55

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Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

Authors: Waldemar Hujo and Stefan Grimme

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P56

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Fragment-based identification of multi-target ligands by self-organizing map alignment

Authors: Janosch Achenbach, Franca-Maria Klingler, Steffen Hahn, Svenja Steinbrink, Mirjam Schroeder, Frank Loehr, Volker Doetsch, Dieter Steinhilber and Ewgenij Proschak

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P57

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Discovery of novel TLR modulators by Molecular Modeling and Virtual Screening

Authors: Manuela S Murgueitio, Sandra Santos-Sierra and Gerhard Wolber

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P58

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SiteBinder – an improved approach for comparing multiple protein structural motifs. Case studies on biologically important motifs

Authors: David Sehnal, Radka Svobodová Vařeková, Heinrich J Huber, Stanislav Geidl, Crina-Maria Ionescu, Michaela Wimmerová and Jaroslav Koča

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P59

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Searching for tunnels of proteins – comparison of approaches and available software tools

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

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P60

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How the methodology of 3D structure preparation influences the quality of QSPR models?

Authors: Stanislav Geidl, Roman Beránek, Radka Svobodová Vařeková, Tomáš Bouchal, Miroslav Brumovský, Michal Kudera, Ondřej Skřehota and Jaroslav Koča

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P61

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QSAR modeling for In vitro assays: linking ToxCast™ database to the integrated modeling framework “OCHEM”

Authors: Ahmed Abdelaziz, Iurii Sushko, Wolfram Teetz, Robert Körner, Sergii Novotarskyi and Igor V Tetko

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P62

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7th German Conference on Chemoinformatics: 25 CIC-Workshop

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