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 2 of 2

Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis

Authors: Oliver Koch, T Jäger, L Flohé and PM Selzer

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P24

Content type: Poster presentation Published on: 4 May 2010
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Fleksy: a flexible approach to induced fit docking

Authors: Markus Wagener, SB Nabuurs and J de Vlieg

Citation: Journal of Cheminformatics 2010 2(Suppl 1):O24

Content type: Oral presentation Published on: 4 May 2010
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Ensemble docking revisited

Authors: Oliver Korb, S Bowden, T Olsson, D Frenkel, J Liebeschuetz and J Cole

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P25

Content type: Poster presentation Published on: 4 May 2010
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Picking out polymorphs: H-bond prediction and crystal structure stability

Authors: Peter TA Galek, Frank H Allen and László Fábián

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P26

Content type: Poster presentation Published on: 4 May 2010
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Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist

Authors: Matthias Rupp, T Schroeter, R Steri, Ewgenij Proschak, K Hansen, H Zettl, O Rau, M Schubert-Zsilavecz, K-R Müller and Gisbert Schneider

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P27

Content type: Poster presentation Published on: 4 May 2010
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OrChem: an open source chemistry search engine for Oracle

Authors: Mark L Rijnbeek and Christoph Steinbeck

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P28

Content type: Poster presentation Published on: 4 May 2010
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Computational fragment-based drug design to explore the hydrophobic subpocket of the mitotic kinesin Eg5 allosteric binding site

Authors: Ksenia Oguievetskaia, Laetitia Martin-Chanas, Artem Vorotyntsev, Olivia Doppelt-Azeroual, Xavier Brotel, Stewart A Adcock, Alexandre G de Brevern, Francois Delfaud and Fabrice Moriaud

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P29

Content type: Poster presentation Published on: 4 May 2010
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Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset

Authors: G Marcou, N Lachiche, L Brillet, J-M Paris and A Varnek

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P30

Content type: Poster presentation Published on: 4 May 2010
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Multi-parameter scoring functions for ligand- and structure-based de novo design

Authors: Fabian Bös, KM Smith and Q Liu

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P31

Content type: Poster presentation Published on: 4 May 2010
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Ligand-side tautomer enumeration and scoring for structure-based drug-design

Authors: Thomas Seidel and G Wolber

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P32

Content type: Poster presentation Published on: 4 May 2010
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Maximum-score diversity selection for early drug discovery

Authors: Thorsten Meinl, C Ostermann, O Nimz, A Zaliani and MR Berthold

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P33

Content type: Poster presentation Published on: 4 May 2010
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Progress on an open source computer-assisted structure elucidation suite (SENECA)

Authors: Stefan Kuhn and Christoph Steinbeck

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P34

Content type: Poster presentation Published on: 4 May 2010
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Prediction of highly-connected 'hub'-proteins in protein interaction networks using QSAR

Authors: M Hsing, K Byler and A Cherkasov

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P35

Content type: Poster presentation Published on: 4 May 2010
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Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

Authors: Georg Hinselmann, Nikolas Fechner, A Jahn and Andreas Zell

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P36

Content type: Poster presentation Published on: 4 May 2010
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A comparative study of in silico prediction of pK_a

Authors: C Matijssen

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P37

Content type: Poster presentation Published on: 4 May 2010
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Kernel-based estimation of the applicability domain of QSAR models

Authors: Nikolas Fechner, Georg Hinselmann, A Jahn and A Zell

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P38

Content type: Poster presentation Published on: 4 May 2010
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Expanding and understanding metabolite space

Authors: Julio E Peironcely, Andreas Bender, M Rojas-Chertó, T Reijmers, L Coulier and T Hankemeier

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P39

Content type: Poster presentation Published on: 4 May 2010
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Classification of CYP450 1A2 inhibitors using PubChem data

Authors: Sergii Novotarskyi, Iurii Sushko, R Körner, AK Pandey and Igor Tetko

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P40

Content type: Poster presentation Published on: 4 May 2010
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Applicability domain for classification problems

Authors: Iurii Sushko, S Novotarskyi, AK Pandey, R Körner and Igor Tetko

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P41

Content type: Poster presentation Published on: 4 May 2010
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Automatic pharmacophore model generation using weighted substructure assignments

Authors: Andreas Jahn, H Planatscher, Georg Hinselmann, Nikolas Fechner and A Zell

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P42

Content type: Poster presentation Published on: 4 May 2010
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A combined combinatorial and pKa-based approach to ligand protonation states

Authors: Tim ten Brink and Thomas E Exner

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P43

Content type: Poster presentation Published on: 4 May 2010
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Semi-empirical derived descriptors for the modelling of properties of N-containing heterocycles

Authors: Alexander Entzian, Horst Bögel, Mirko Buchholz and Ulrich Heiser

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P44

Content type: Poster presentation Published on: 4 May 2010
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QSAR of anti-inflammatory drugs

Authors: Veronica R Khayrullina and H Bögel

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P45

Content type: Poster presentation Published on: 4 May 2010
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Fingerprint-based detection of acute aquatic toxicity

Authors: Luca Pireddu, L Michielan, M Floris, P Rodriguez-Tomé and S Moro

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P46

Content type: Poster presentation Published on: 4 May 2010
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Adaptive matrix metrics for molecular descriptor assessment in QSPR classification

Authors: Axel J Soto, Marc Strickert and GE Vazquez

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P47

Content type: Poster presentation Published on: 4 May 2010
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Evolutionary design of selective adenosine receptor ligands

Authors: Horst van der Eelke, J Kruisselbrink, A Aleman, MT Emmerich, Andreas Bender and AP IJzerman

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P48

Content type: Poster presentation Published on: 4 May 2010
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Ionotropic GABA receptors: modelling and design of selective ligands

Authors: Vladimir A Palyulin, EV Radchenko, DE Osolodkin, VI Chupakhin and NS Zefirov

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P49

Content type: Poster presentation Published on: 4 May 2010
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PoseView -- molecular interaction patterns at a glance

Authors: Katrin Stierand and Matthias Rarey

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P50

Content type: Poster presentation Published on: 4 May 2010
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Get the best from substructure mining

Authors: Jeroen Kazius

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P51

Content type: Poster presentation Published on: 4 May 2010
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Rescoring of docking poses using force field-based methods

Authors: Nina M Fischer, WM Schneider and O Kohlbacher

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P52

Content type: Poster presentation Published on: 4 May 2010
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The pipelined metabolite identification based on MS fragmentation

Authors: Miguel Rojas-Cherto, PT Kasper, Peironcely Julio E, T Reijmers, RJ Vreeken and T Hankemeier

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P53

Content type: Poster presentation Published on: 4 May 2010
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SBE13, a newly identified inhibitor of inactive polo-like kinase 1

Authors: Sarah Keppner, Ewgenij Proschak, Gisbert Schneider and B Spänkuch

Citation: Journal of Cheminformatics 2010 2(Suppl 1):P54

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

Meeting abstracts

Virtual screening by high-throughput docking using hydrogen bonding constraints for targeting a protein-protein interface in M. tuberculosis

Fleksy: a flexible approach to induced fit docking

Ensemble docking revisited

Picking out polymorphs: H-bond prediction and crystal structure stability

Kernel learning for ligand-based virtual screening: discovery of a new PPARγ agonist

OrChem: an open source chemistry search engine for Oracle

Computational fragment-based drug design to explore the hydrophobic subpocket of the mitotic kinesin Eg5 allosteric binding site

Learning antibacterial activity against S. Aureus on the Chimiothèque Nationale dataset

Multi-parameter scoring functions for ligand- and structure-based de novo design

Ligand-side tautomer enumeration and scoring for structure-based drug-design

Maximum-score diversity selection for early drug discovery

Progress on an open source computer-assisted structure elucidation suite (SENECA)

Prediction of highly-connected 'hub'-proteins in protein interaction networks using QSAR

Efficient extraction of canonical spatial relationships using a recursive enumeration of k-subsets

A comparative study of in silico prediction of pK_a

Kernel-based estimation of the applicability domain of QSAR models

Expanding and understanding metabolite space

Classification of CYP450 1A2 inhibitors using PubChem data

Applicability domain for classification problems

Automatic pharmacophore model generation using weighted substructure assignments

A combined combinatorial and pKa-based approach to ligand protonation states

Semi-empirical derived descriptors for the modelling of properties of N-containing heterocycles

QSAR of anti-inflammatory drugs

Fingerprint-based detection of acute aquatic toxicity

Adaptive matrix metrics for molecular descriptor assessment in QSPR classification

Evolutionary design of selective adenosine receptor ligands

Ionotropic GABA receptors: modelling and design of selective ligands

PoseView -- molecular interaction patterns at a glance

Get the best from substructure mining

Rescoring of docking poses using force field-based methods

The pipelined metabolite identification based on MS fragmentation

SBE13, a newly identified inhibitor of inactive polo-like kinase 1

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