Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

Meeting abstracts

Edited by Uli Fechner

Publication of this supplement was funded by the CIC division of the German Chemical Society (GDCh).

8th German Conference on Chemoinformatics: 26 CIC-Workshop. Go to conference site.

Goslar, Germany11-13 November 2012

Page 2 of 2

The influence of training actives/inactives ratio on machine learning performance

Authors: Rafał Kurczab, Sabina Smusz and Andrzej J Bojarski

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P30

Content type: Poster presentation Published on: 22 March 2013
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Experimental validation of in silico target predictions on synergistic protein targets

Authors: Isidro Cortes-Ciriano, Alexios Koutsoukas, Olga Abian, Andreas Bender and Adrian Velazquez-Campoy

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P31

Content type: Poster presentation Published on: 22 March 2013
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Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes

Authors: Barbara Zdrazil, Andreas Jurik, Harald H Sitte and Gerhard F Ecker

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P32

Content type: Poster presentation Published on: 22 March 2013
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Reliable estimation of externally validated prediction errors for QSAR models

Authors: Désirée Baumann and Knut Baumann

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P33

Content type: Poster presentation Published on: 22 March 2013
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Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model

Authors: Georgios Drakakis, Alexios Koutsoukas, Suzanne Clare Brewerton, David DE Evans and Andreas Bender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P34

Content type: Poster presentation Published on: 22 March 2013
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PriaXplore^® - a novel technology platform for the identification of small molecule modulators of protein-protein interactions

Authors: Susanne Eyrisch, Tobias Girschick, Günter Ross, Cédric Kalinski, Vladimir Khazak and Lutz Weber

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P35

Content type: Poster presentation Published on: 22 March 2013
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The FPS fingerprint format and chemfp toolkit

Authors: Andrew Dalke

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P36

Content type: Poster presentation Published on: 22 March 2013
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InChI - the worldwide chemical structure standard

Authors: Stephen Heller

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P37

Content type: Poster presentation Published on: 22 March 2013
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PubChem: atom environments for molecule standardization

Authors: Volker Hähnke, Evan E Bolton and Stephen H Bryant

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P38

Content type: Poster presentation Published on: 22 March 2013
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Optimising chemical information workflows: integrating Reaxys - use cases and applications

Authors: Sebastian Radestock

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P39

Content type: Poster presentation Published on: 22 March 2013
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A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors

Authors: Robert Günther, Winnie Deuther-Conrad, Rareś Moldovan, Steffen Fischer and Peter Brust

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P40

Content type: Poster presentation Published on: 22 March 2013
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Ligand-based and structure-based design of novel histone demethylase inhibitors

Authors: Luca Carlino, Martin Leo Schmitt, Manfred Jung and Wolfgang Sippl

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P41

Content type: Poster presentation Published on: 22 March 2013
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Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition

Authors: A Tsoumanis, G Melagraki and A Afantitis

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P42

Content type: Poster presentation Published on: 22 March 2013
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Expanding natural product chemistry resources at the EBI

Authors: Janna Hastings, Pablo Conesa, Adriano Dekker, Marcus Ennis, Kenneth Haug, Kalai Jayaseelan, Namrata Kale, Tejasvi Mahendraker, Pablo Moreno, Venkatesh Muthukrishnan, Gareth Owen, Reza Salek, Steve Turner and Christoph Steinbeck

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P43

Content type: Poster presentation Published on: 22 March 2013
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Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines

Authors: Fazlin Mohd Fauzi, Alexios Koutsoukas, Rob Lowe, Kalpana Joshi, Tai-Ping Fan and Andreas Bender

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P44

Content type: Poster presentation Published on: 22 March 2013
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More than a rigid framework: molecular design using secondary structure element information

Authors: Oliver Koch

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P45

Content type: Poster presentation Published on: 22 March 2013
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Predicting the protein localization sites using artificial neural networks

Authors: V Arulmozhi and Rajesh Reghunadhan

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P46

Content type: Poster presentation Published on: 22 March 2013
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Neural network based classification of acute toxicity of phthalate esters to fathead minnow

Authors: V Arulmozhi and Rajesh Reghunadhan

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P47

Content type: Poster presentation Published on: 22 March 2013
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Rationalisation and visualisation of non-bonded interactions

Authors: Stephen Maginn, Paul Labute, Alain Ajamian and Chris Williams

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P48

Content type: Poster presentation Published on: 22 March 2013
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Finding unusual peptides on the internet using plain three letter sequence codes

Authors: Alexander Kos and Hans-Jürgen Himmler

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P49

Content type: Poster presentation Published on: 22 March 2013
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Using graph-based consensus clustering for combining K-means clustering of heterogeneous chemical structures

Authors: Faisal Saeed, Naomie Salim, Ammar Abdo and Hentabli Hamza

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P50

Content type: Poster presentation Published on: 22 March 2013
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Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators

Authors: Ahmed M Abdelaziz, Alexander Safanyaev, Vladimir Palyulin and Igor V Tetko

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P51

Content type: Poster presentation Published on: 22 March 2013
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Pt(II) and Pt(IV) complexes with large hydrophobic ligands: a study of new potential cytostatics

Authors: Petr Kacer, Jan Svoboda, Tereza Louzilova, Kamila Syslova and Marek Kuzma

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P52

Content type: Poster presentation Published on: 22 March 2013
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Deterministic clustering of the available chemical space

Authors: Philipp Thiel, Lisa Peltason, Christian Ottmann and Oliver Kohlbacher

Citation: Journal of Cheminformatics 2013 5(Suppl 1):P53

Content type: Poster presentation Published on: 22 March 2013
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8th German Conference on Chemoinformatics: 26 CIC-Workshop

Meeting abstracts

The influence of training actives/inactives ratio on machine learning performance

Experimental validation of in silico target predictions on synergistic protein targets

Pairwise structural comparison of tiagabine analogs gives new insights into their protein binding modes

Reliable estimation of externally validated prediction errors for QSAR models

Using machine learning techniques for rationalising phenotypic readouts from a rat sleeping model

PriaXplore^® - a novel technology platform for the identification of small molecule modulators of protein-protein interactions

The FPS fingerprint format and chemfp toolkit

InChI - the worldwide chemical structure standard

PubChem: atom environments for molecule standardization

Optimising chemical information workflows: integrating Reaxys - use cases and applications

A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors

Ligand-based and structure-based design of novel histone demethylase inhibitors

Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition

Expanding natural product chemistry resources at the EBI

Chemogenomics approaches to rationalising compound action of traditional Chinese and Ayurvedic medicines

More than a rigid framework: molecular design using secondary structure element information

Predicting the protein localization sites using artificial neural networks

Neural network based classification of acute toxicity of phthalate esters to fathead minnow

Rationalisation and visualisation of non-bonded interactions

Finding unusual peptides on the internet using plain three letter sequence codes

Using graph-based consensus clustering for combining K-means clustering of heterogeneous chemical structures

Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators

Pt(II) and Pt(IV) complexes with large hydrophobic ligands: a study of new potential cytostatics

Deterministic clustering of the available chemical space

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