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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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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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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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

This article is part of a Supplement: Volume 2 Supplement 1
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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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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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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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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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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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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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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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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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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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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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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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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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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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

This article is part of a Supplement: Volume 2 Supplement 1
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