Volume 2 Supplement 1

5th German Conference on Cheminformatics: 23. CIC-Workshop

Meeting abstracts

Edited by Frank Oellien, Uli Fechner and Thomas Engel

5th German Conference on Cheminformatics: 23. CIC-Workshop. Go to conference site.

Goslar, Germany8-10 November 2009

Page 1 of 2

5th German Conference on Chemoinformatics: 23. CIC-Workshop. November 8-10, 2009, Goslar, Germany

Authors: Frank Oellien, Uli Fechner and Thomas Engel

Citation: Journal of Cheminformatics 2010 2(Suppl 1):A1

Content type: Introduction Published on: 4 May 2010
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Bingo from SciTouch LLC: chemistry cartridge for Oracle database

Authors: Dmitry Pavlov, Mikhail Rybalkin and Boris Karulin

Citation: Journal of Cheminformatics 2010 2(Suppl 1):F1

Content type: Free software session presentation Published on: 4 May 2010
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Dingo: 2D molecule and reaction structural formula rendering library

Authors: Mikhail Kozhevnikov and Boris Karulin

Citation: Journal of Cheminformatics 2010 2(Suppl 1):F2

Content type: Free software session presentation Published on: 4 May 2010
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OrChem

Authors: Mark Rijnbeek

Citation: Journal of Cheminformatics 2010 2(Suppl 1):F3

Content type: Free software session presentation Published on: 4 May 2010
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Systems chemistry: from chemical self-replication to trisoligo-based nanoconstruction

Authors: Günter von Kiedrowski

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O1

Content type: Oral presentation Published on: 4 May 2010
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The role of systems modeling in drug discovery and predictive health

Authors: Eberhard O Voit

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O2

Content type: Oral presentation Published on: 4 May 2010
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Molecular bioactivity extrapolation to novel targets by support vector machines

Authors: Gerard JP Van Westen, JK Wegner, AP IJzerman, HWT Van Vlijmen and A Bender

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O3

Content type: Oral presentation Published on: 4 May 2010
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Representation and searching of biomolecules

Authors: Joeseph L Durant, WL Chen, BD Christie, DL Grier, BA Leland and JG Nourse

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O4

Content type: Oral presentation Published on: 4 May 2010
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Cross-validation is dead. Long live cross-validation! Model validation based on resampling

Authors: Knut Baumann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O5

Content type: Oral presentation Published on: 4 May 2010
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A unified approach to the applicability domain problem of QSAR models

Authors: Dragos Horvath, Gilles Marcou and Alexandre Varnek

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O6

Content type: Oral presentation Published on: 4 May 2010
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Quantifying model errors using similarity to training data

Authors: Rob D Brown, JD Honeycutt and SL Aaron

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O7

Content type: Oral presentation Published on: 4 May 2010
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A Branch-and-Bound approach for tautomer enumeration

Authors: Torsten Thalheim, R-U Ebert, R Kühne and G Schüürmann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O8

Content type: Oral presentation Published on: 4 May 2010
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KnowledgeSpace - a publicly available virtual chemistry space

Authors: Carsten Detering, H Claussen, M Gastreich and C Lemmen

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O9

Content type: Oral presentation Published on: 4 May 2010
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3D pharmacophore alignments: does improved geometric accuracy affect virtual screening performance?

Authors: Gerhard Wolber, T Seidel and F Bendix

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O10

Content type: Oral presentation Published on: 4 May 2010
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The protein flexibility in receptor-ligand docking simulations

Authors: Frank Tristram

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O11

Content type: Oral presentation Published on: 4 May 2010
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Random molecular substructures as fragment-type descriptors

Authors: José Batista

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O12

Content type: Oral presentation Published on: 4 May 2010
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Making people's lives easier, better and more beautiful - and how computer-aided materials design may help

Authors: Thomas Kostka

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O13

Content type: Oral presentation Published on: 4 May 2010
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Biomaterialcoatings - a challenging task studied by the molecular fragment dynamics

Authors: Carsten Wittekindt and H Kuhn

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O14

Content type: Oral presentation Published on: 4 May 2010
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Mechanistic studies on the ring-opening polymerisation of D,L-lactide with zinc guanidine complexes

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

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O15

Content type: Oral presentation Published on: 4 May 2010
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ChemSpider - building a foundation for the semantic web by hosting a crowd sourced databasing platform for chemistry

Authors: Anthony J Williams, Valery Tkachenko, Sergey Golotvin, Richard Kidd and Graham McCann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O16

Content type: Oral presentation Published on: 4 May 2010
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Integration of chemical information with protein sequences and 3D structures

Authors: Adel Golovin, K Henrick and G Kleywegt

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O17

Content type: Oral presentation Published on: 4 May 2010
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Personalized information spaces: improved access to chemical digital libraries

Authors: O Koepler, W-T Balke, B Köhncke, I Sens and S Tönnies

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O18

Content type: Oral presentation Published on: 4 May 2010
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Current aspects and future trends of computer-aided rescaffolding

Authors: Karl-Heinz Baringhaus, Gerhard Hessler and Thomas Klabunde

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O19

Content type: Oral presentation Published on: 4 May 2010
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The membrane bound aromatic p-hydroxybenzoic acid oligoprenyltransferase (UbiA) - how iterative improvements lead to a realistic structure that offers new insights into functional aspects of prenyl transferases and terpene synthases

Authors: W Brandt, J Kufka, D Schulze, E Schulze, F Rausch and L Wessjohann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O20

Content type: Oral presentation Published on: 4 May 2010
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CELLmicrocosmos 2.2: advancements and applications in modeling of three-dimensional PDB membranes

Authors: Björn Sommer, T Dingersen, S Schneider, S Rubert and C Gamroth

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O21

Content type: Oral presentation Published on: 4 May 2010
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Approaching the limits: scoring functions for affinity prediction

Authors: Christoph Sotriffer

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O22

Content type: Oral presentation Published on: 4 May 2010
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Ion permeation through neuronal nAChR ion channel

Authors: Jens Krüger and G Fels

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O23

Content type: Oral presentation Published on: 4 May 2010
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CWM global search - an internet search engine for the chemist

Authors: Alexander Kos and H-J Himmler

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P1

Content type: Poster presentation Published on: 4 May 2010
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The status of the InChI project and the InChI trust

Authors: Stephen Heller and Alan McNaught

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P2

Content type: Poster presentation Published on: 4 May 2010
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jsMolEditor: an open source molecule editor for the next generation web

Authors: L Duan

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P3

Content type: Poster presentation Published on: 4 May 2010
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Mining public-source databases for structure-activity relationships

Authors: Bernd Wendt, Fabian Bös and Ulrike Uhrig

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P4

Content type: Poster presentation Published on: 4 May 2010
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OCHEM - on-line CHEmical database & modeling environment

Authors: Sergii Novotarskyi, Iurii Sushko, R Körner, Anil Pandey Kumar, Matthias Rupp, VV Prokopenko and Igor Tetko

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P5

Content type: Poster presentation Published on: 4 May 2010
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ChEBI: a chemistry ontology and database

Authors: Paula de Matos, A Dekker, M Ennis, Janna Hastings, K Haug, S Turner and Christoph Steinbeck

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P6

Content type: Poster presentation Published on: 4 May 2010
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Comparing manual and automated extraction of chemical entities from documents

Authors: Christian Tyrchan and Sorel Muresan

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P7

Content type: Poster presentation Published on: 4 May 2010
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Embedded infrastructure for primary data in chemistry

Authors: Igor Grbavac, Oliver Koepler, S Dohmeyer-Fischer, Gregor Fels, Irina Sens and J Brase

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P8

Content type: Poster presentation Published on: 4 May 2010
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Prediction of the partition coefficient between air and body compartments from the chemical structure

Authors: Stefanie Stöckl, R Kühne, R-U Ebert and G Schüürmann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P9

Content type: Poster presentation Published on: 4 May 2010
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Modelling dissociation constants of organic acids by local molecular parameters

Authors: Haiying Yu, R Kühne, R-U Ebert and G Schüürmann

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P10

Content type: Poster presentation Published on: 4 May 2010
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Where are the boundaries? Automated pocket detection for druggability studies

Authors: Andrea Volkamer, T Grombacher and Matthias Rarey

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P11

Content type: Poster presentation Published on: 4 May 2010
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Protein negative/positively cooperative binding to zwitterionic/anionic vesicles

Authors: F Torrens and G Castellano

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P12

Content type: Poster presentation Published on: 4 May 2010
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CARTESIUS: a group function based toolkit for hybrid molecular modelling

Authors: Mikhail Rudenko and AL Tchougreeff

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P13

Content type: Poster presentation Published on: 4 May 2010
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Molecular fragments chemoinformatics

Authors: Hubert Kuhn, Stefan Neumann, Christoph Steinbeck, Carsten Wittekindt and Achim Zielesny

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P14

Content type: Poster presentation Published on: 4 May 2010
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A theoretical investigation of microhydration of amino acids

Authors: Catherine Michaux, J Wouters, D Jacquemin and Eric A Perpète

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P15

Content type: Poster presentation Published on: 4 May 2010
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Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models

Authors: Olaf van den Hoven, Gerard van Westen and Andreas Bender

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P16

Content type: Poster presentation Published on: 4 May 2010
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pharmACOphore: multiple flexible ligand alignment based on ant colony optimization

Authors: Gerhard Hessler, Oliver Korb, P Monecke, T Stützle and TE Exner

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P17

Content type: Poster presentation Published on: 4 May 2010
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Bioisosteric similarity of drugs in virtual screening

Authors: Michael C Hutter and Markus Krier

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P18

Content type: Poster presentation Published on: 4 May 2010
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Updating existing QSAR models: selection and weighting of new data

Authors: Tomas Öberg and T Liu

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P19

Content type: Poster presentation Published on: 4 May 2010
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DrugScorePPI for scoring protein-protein interactions: improving a knowledge-based scoring function by atomtype-based QSAR

Authors: Dennis M Krüger and Holger Gohlke

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P20

Content type: Poster presentation Published on: 4 May 2010
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Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships

Authors: Eugen Lounkine and Jürgen Bajorath

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P21

Content type: Poster presentation Published on: 4 May 2010
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Systematic extraction of structure-activity relationship information from biological screening data

Authors: Mathias Wawer, L Peltason and Jürgen Bajorath

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P22

Content type: Poster presentation Published on: 4 May 2010
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High throughput in-silico screening against flexible protein receptors

Authors: Horacio Pérez-Sánchez, Bernhard Fischer, Daria Kokh, Holger Merlitz and Wolfgang Wenzel

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P23

Content type: Poster presentation Published on: 4 May 2010
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5th German Conference on Cheminformatics: 23. CIC-Workshop

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