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

Page 1 of 2

9th German Conference on Chemoinformatics

Authors: Uli Fechner

Citation: Journal of Cheminformatics 2014 6(Suppl 1):I1

Content type: Introduction Published on: 11 March 2014
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Putting together the pieces: building a reaction-centric electronic lab notebook for mobile devices

Authors: Alex Clark

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O1

Content type: Oral presentation Published on: 11 March 2014
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Can quantum-chemical NMR chemical shifts be used as criterion for force-field development

Authors: Thomas E Exner, Andrea Frank, Heiko M Möller and Martin Dračínský

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O2

Content type: Oral presentation Published on: 11 March 2014
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Facing the challenges of computational target prediction

Authors: Karen T Schomburg and Matthias Rarey

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O3

Content type: Oral presentation Published on: 11 March 2014
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Visualization of chemical space for medicinal chemists

Authors: Peter Ertl

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O4

Content type: Oral presentation Published on: 11 March 2014
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What compound should I make next? Using Matched Molecular Series for prospective medicinal chemistry

Authors: Noel M O’Boyle, Roger Sayle and Jonas Boström

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O5

Content type: Oral presentation Published on: 11 March 2014
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Limits to molecular matched-pair analysis: the experimental uncertainty case

Authors: Christian Kramer and Klaus Liedl

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O6

Content type: Oral presentation Published on: 11 March 2014
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An automatic system for the simultaneous translation of lectures

Authors: Sebastian Stüker

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O7

Content type: Oral presentation Published on: 11 March 2014
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Entropy in specificity and thermodynamics of binding

Authors: Klaus R Liedl

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O8

Content type: Oral presentation Published on: 11 March 2014
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Development of cannabinoid receptor (CB 2 R) ligands for application in PET studies - where to attach the radiolabel?

Authors: Robert Günther, Rareş Moldovan, Corinna Lueg, Winnie Deuther-Conrad, Bernhard Wünsch and Peter Brust

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O9

Content type: Oral presentation Published on: 11 March 2014
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Quantum-mechanics-based molecular interaction fields for 3D-QSAR

Authors: Ahmed ElKerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann and Timothy Clark

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O10

Content type: Oral presentation Published on: 11 March 2014
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Go with the flow and accessorize your drugs

Authors: Gisbert Schneider

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O11

Content type: Oral presentation Published on: 11 March 2014
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Identification of host interactions for phenotypic antimalarial hits

Authors: Andreas Spitzmüller and Jordi Mestres

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O12

Content type: Oral presentation Published on: 11 March 2014
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Looking over the rim: algorithms for cheminformatics from computer scientists

Authors: Thorsten Meinl, Bernd Wiswedel and Michael R Berthold

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O13

Content type: Oral presentation Published on: 11 March 2014
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Structure-activity relationship analysis on the basis of matched molecular pairs

Authors: Anne Mai Wassermann

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O14

Content type: Oral presentation Published on: 11 March 2014
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Combining pharmacophore- and MD-based modelling for phase II metabolism prediction

Authors: Christin Rakers and Gerhard Wolber

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O15

Content type: Oral presentation Published on: 11 March 2014
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Analysis and visual summarization of molecular dynamics simulation

Authors: Fredrick Robin Devadoss and Victor Paul Raj

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O16

Content type: Oral presentation Published on: 11 March 2014
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Validated scoring of halogen bonding in molecular design

Authors: MO Zimmermann, A Lange and FM Boeckler

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O17

Content type: Oral presentation Published on: 11 March 2014
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inSARa: intuitive single-target (large-scale) SAR interpretation and multi-target cross-reactivity analysis

Authors: Sabrina Wollenhaupt and Knut Baumann

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O18

Content type: Oral presentation Published on: 11 March 2014
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Simulating “soft” electronics

Authors: Tim Clark

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O19

Content type: Oral presentation Published on: 11 March 2014
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New insights on the interface between metal oxide and biosystem

Authors: Walter Langel, Susan Köppen, Wenke Friedrichs, Armin Marx and Bastian Ohler

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O20

Content type: Oral presentation Published on: 11 March 2014
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Computational pharmaceutical materials science

Authors: Jacco van de Streek

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O21

Content type: Oral presentation Published on: 11 March 2014
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Balancing selectivity vs stability using molecular dynamics and umbrella sampling

Authors: Jeremie Mortier, Elisabeth K Nyakatura, Markus Miettinen, Carsten Baldauf, Gerhard Wolber and Beate Koksch

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O22

Content type: Oral presentation Published on: 11 March 2014
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Membrane simulation analysis using Voronoi tessellation

Authors: Gunther Lukat, Björn Sommer and Jens Krüger

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O23

Content type: Oral presentation Published on: 11 March 2014
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Use of DEKOIS 2.0 to gain insights for virtual screening

Authors: Frank M Boeckler, Matthias R Bauer, Tamer M Ibrahim and Simon M Vogel

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O24

Content type: Oral presentation Published on: 11 March 2014
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In silico polypharmacology: retrospective recognition vs. rational design

Authors: Ewgenij Proschak

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O25

Content type: Oral presentation Published on: 11 March 2014
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KRIPO – a structure-based pharmacophores approach explains polypharmacological effects

Authors: Tina Ritschel, Tom JJ Schirris and Frans GM Russel

Citation: Journal of Cheminformatics 2014 6(Suppl 1):O26

Content type: Oral presentation Published on: 11 March 2014
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Determination of selected cetyltrimethylammonium halide parameters by molecular modeling. Study of their adsorption on montmorillonite

Authors: Bekhelifa Leila, Zizi Zahia, Hallouch Mustapha and BenAhmed Abdellatif

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P1

Content type: Poster presentation Published on: 11 March 2014
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Theoretical studies on cycloaddition reactions

Authors: Lydia Rhyman, Ponnadurai Ramasami and Luis R Domingo

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P2

Content type: Poster presentation Published on: 11 March 2014
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MOGADOC: a database with 3D-structures

Authors: Jürgen Vogt, Evgeny Popov, Rainer Rudert and Natalja Vogt

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P3

Content type: Poster presentation Published on: 11 March 2014
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InChI – the worldwide chemical structure standard

Authors: Stephen Heller

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P4

Content type: Poster presentation Published on: 11 March 2014
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Compound optimization through data set-dependent chemical transformations

Authors: Antonio de la Vega de León and Jürgen Bajorath

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P5

Content type: Poster presentation Published on: 11 March 2014
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Impact of binding site waters on inhibitor design: contemplating a novel inverse binding mode of indirubin derivatives in DYRK kinases

Authors: Daniel Cappel, Vassilios Myrianthopoulos, Emmanuel Mikros and Woody Sherman

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P6

Content type: Poster presentation Published on: 11 March 2014
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Charge-related topological index – various chemoinformatics applications

Authors: Nikolay T Kochev, Ivan Bangov, Emil Petrov, Marina Moskovkina and Borislav Stoyanov

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P7

Content type: Poster presentation Published on: 11 March 2014
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The integration of Open3DTOOLS into the RDKit and KNIME

Authors: Paolo Tosco, Nikolaus Stiefl and Greg Landrum

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P8

Content type: Poster presentation Published on: 11 March 2014
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Molecular fragment dynamics study on the water-air interface behavior of non-ionic polyoxyethylene alkyl ether surfactants

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

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P9

Content type: Poster presentation Published on: 11 March 2014
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Kernel density estimation of CSD distributions - an application to knowledge based molecular optimisation

Authors: Patrick McCabe, Oliver Korb, Jason Cole and Robin Taylor

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P10

Content type: Poster presentation Published on: 11 March 2014
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A new software for fragment-based QSAR and its applications

Authors: Sergey B Sosnin, Vladimir A Palyulin and Nikolay S Zefirov

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P11

Content type: Poster presentation Published on: 11 March 2014
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Simulation of the influence of oxygen on the chemical stage of radiobiological mechanism using Petri nets

Authors: J Barilla, M Lokajíček, H Pisaková and P Simr

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P12

Content type: Poster presentation Published on: 11 March 2014
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Evaluation of molecular model-based discovery of ecto-5’-nucleotidase inhibitors on the basis of X-ray structures

Authors: Norbert Furtmann and Jürgen Bajorath

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P13

Content type: Poster presentation Published on: 11 March 2014
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Fishing out the signal in polypharmacological high-throughput screening data using novel navigator cheminformatics software

Authors: Denis Fourches and Alexander Tropsha

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P14

Content type: Poster presentation Published on: 11 March 2014
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Chemistry-wide association studies (CWAS) to determine joint toxicity effects of co-occurring chemical features

Authors: Yen Low, Alexander Sedykh, Denis Fourches and Alexander Tropsha

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P15

Content type: Poster presentation Published on: 11 March 2014
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Scaffold dependencies for halogen bonding: quantum mechanical investigation of nitrogen-bearing heterocycles

Authors: A Lange, MO Zimmermann and MF Boeckler

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P16

Content type: Poster presentation Published on: 11 March 2014
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Introducing fuzziness into maximum common substructures for meaningful cluster characterisation

Authors: Christian Herhaus

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P17

Content type: Poster presentation Published on: 11 March 2014
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Fragment docking supported by NMR shift perturbations

Authors: Tim ten Brink, Clementine Aguirre and Isabelle Krimm

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P18

Content type: Poster presentation Published on: 11 March 2014
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Probing the impact of protein and ligand preparation procedures on chemotype enrichment in structure-based virtual screening using DEKOIS 2.0 benchmark sets

Authors: Tamer M Ibrahim, Matthias R Bauer and Frank M Boeckler

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P19

Content type: Poster presentation Published on: 11 March 2014
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HTS explorer

Authors: Christoph Müller, Isabella Feierberg, Ola Engkvist and Christian Tyrchan

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P20

Content type: Poster presentation Published on: 11 March 2014
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Meat quality prediction using Raman spectroscopy and chemometrics

Authors: Marius Nache, Rico Scheier, Heiner Schmidt and Bernd Hitzmann

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P21

Content type: Poster presentation Published on: 11 March 2014
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Exploring and cataloguing the substrate space of prenyltransferases: automatic generation of SMARTS

Authors: Jakub Gunera and Peter Kolb

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P22

Content type: Poster presentation Published on: 11 March 2014
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Interaction studies of Alzheimer's Cathepsin B protein with inhibitors in presence and absence of water

Authors: Nitin Chitranshi, Pushpendra K Tripathi and Prahlad K Seth

Citation: Journal of Cheminformatics 2014 6(Suppl 1):P23

Content type: Poster presentation Published on: 11 March 2014
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9th German Conference on Chemoinformatics, GCC2013

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