Volume 3 Supplement 1

6th German Conference on Chemoinformatics, GCC 2010

Meeting abstracts

Edited by Frank Oellien, Uli Fechner and Thomas Engel

6th German Conference on Chemoinformatics, GCC 2010. Go to conference site.

Goslar, Germany7-9 November 2010

Content type: Poster presentation

QSPR designer – a program to design and evaluate QSPR models. Case study on pK_aprediction

Authors: O Skřehota, RS Vařeková, S Geidl, M Kudera, D Sehnal, C-M Ionescu and J Koča

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P16

Published on: 19 April 2011
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Content type: Poster presentation

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

Authors: VA Palyulin, DI Osolodkin and NS Zefirov

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P17

Published on: 19 April 2011
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Content type: Poster presentation

Application of a chemical reactivity database to predict toxicity for reactive mechanisms

Authors: JAH Schwöbel, JC Madden and MTD Cronin

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P18

Published on: 19 April 2011
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Content type: Poster presentation

Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Authors: P Moreno, KV Jayaseelan and C Steinbeck

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P19

Published on: 19 April 2011
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Content type: Poster presentation

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Authors: I Sushko, AK Pandey, S Novotarskyi, R Körner, M Rupp, W Teetz, S Brandmaier, A Abdelaziz, VV Prokopenko, VY Tanchuk, R Todeschini, A Varnek, G Marcou, P Ertl, V Potemkin, M Grishina…

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P20

Published on: 19 April 2011
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Content type: Poster presentation

LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations

Authors: P Czodrowski, CR Søndergaard, S Dohm, G Klebe and JE Nielsen

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P21

Published on: 19 April 2011
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Content type: Poster presentation

Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

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

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P22

Published on: 19 April 2011
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Content type: Poster presentation

Quantum chemical calculations on a unified pH scale for all phases

Authors: SK Goll, D Himmel, I Leito and I Krossing

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P23

Published on: 19 April 2011
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Content type: Poster presentation

Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation

Authors: T Thalheim, D Wondrousch, S Stöckl, D Mulliner, R-U Ebert, R Kühne and G Schüürmann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P24

Published on: 19 April 2011
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Content type: Poster presentation

Atomistic details of the phosphodiester cleavage of ribonuclease H

Authors: B Elsässer and G Fels

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P25

Published on: 19 April 2011
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Content type: Poster presentation

Muse+TriposScore: a ligand-based de novo design approach

Authors: F Bös, U Uhrig, BB Masek and JR Damewood

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P26

Published on: 19 April 2011
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Content type: Poster presentation

Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections

Authors: A Del Rio, AJM Barbosa and F Caporuscio

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P27

Published on: 19 April 2011
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Content type: Poster presentation

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

Authors: S Herres-Pawlis, R Haase and O Bienemann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P28

Published on: 19 April 2011
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Content type: Poster presentation

HYDEing the false positives – scoring for lead optimization

Authors: N Schneider, G Lange, R Klein, C Lemmen and M Rarey

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P29

Published on: 19 April 2011
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Content type: Poster presentation

Flexible alignment in 3D and its applications

Authors: A Kalaszi, G Imre and M Vargyas

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P30

Published on: 19 April 2011
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Content type: Poster presentation

Cavka – a new automatic pharmacophore elucidation method in progress

Authors: F Koelling and K Baumann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P31

Published on: 19 April 2011
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Content type: Poster presentation

Confab – generation of diverse low energy conformers

Authors: NM O’Boyle, T Vandermeersch and GR Hutchison

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P32

Published on: 19 April 2011
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Content type: Poster presentation

Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent

Authors: S Kannan, W Sippl and M Zacharias

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P33

Published on: 19 April 2011
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Content type: Poster presentation

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields

Authors: J Dreher and K Baumann

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P34

Published on: 19 April 2011
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Content type: Poster presentation

PARADOCKS – a framework for molecular docking

Authors: M Pippel, R Meier and W Sippl

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P35

Published on: 19 April 2011
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Journal of Cheminformatics

6th German Conference on Chemoinformatics, GCC 2010

Meeting abstracts

QSPR designer – a program to design and evaluate QSPR models. Case study on pK_aprediction

Virtual screening workflow for glycogen synthase kinase 3β inhibitors: convergence of ligand-based and structure-based approaches

Application of a chemical reactivity database to predict toxicity for reactive mechanisms

Towards automated metabolome assembly: application of text mining to correlate small molecules, targets and tissues

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

LigpKa – a database of pKa values for small molecule ligands designed for the use in structure-based pKa calculations

Studies on the mechanism of the lactide polymerization with highly active zinc guanidine catalysts

Quantum chemical calculations on a unified pH scale for all phases

Diagnostic of tautomer behaviour on QSAR models and AM1 optimisation

Atomistic details of the phosphodiester cleavage of ribonuclease H

Muse+TriposScore: a ligand-based de novo design approach

Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections

Dissecting the role of guanidine copper complexes in atom transfer radical polymerization by density functional theory

HYDEing the false positives – scoring for lead optimization

Flexible alignment in 3D and its applications

Cavka – a new automatic pharmacophore elucidation method in progress

Confab – generation of diverse low energy conformers

Application of biasing-potential replica exchange simulations for loop modeling and refinement of proteins in explicit solvent

Comparison of ATP binding sites using structure-based similarity methods and molecular interaction fields

PARADOCKS – a framework for molecular docking

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