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

Page 2 of 2

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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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Flexible alignment in 3D and its applications

Authors: A Kalaszi, G Imre and M Vargyas

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

Content type: Poster presentation Published on: 19 April 2011
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Cavka – a new automatic pharmacophore elucidation method in progress

Authors: F Koelling and K Baumann

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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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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

Content type: Poster presentation Published on: 19 April 2011
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PARADOCKS – a framework for molecular docking

Authors: M Pippel, R Meier and W Sippl

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

Content type: Poster presentation Published on: 19 April 2011
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Predicting protein-protein interactions with DrugScore^PPI: fully-flexible docking, scoring, and in silicoalanine-scanning

Authors: DM Krüger, JI Garzón, PC Montes and H Gohlke

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P36

Content type: Poster presentation Published on: 19 April 2011
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Extraction of useful bioisostere replacments from the PDB

Authors: T Ritschel, DJ Wood, J de Vlieg and M Wagener

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P37

Content type: Poster presentation Published on: 19 April 2011
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Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins

Authors: M Scharfe, B Maurer, K Aktories, M Jung and W Sippl

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P38

Content type: Poster presentation Published on: 19 April 2011
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Brute-force pharmacophore assessment and scoring with Open3DQSAR

Authors: P Tosco and T Balle

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P39

Content type: Poster presentation Published on: 19 April 2011
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Homology modelling of metabotropic glutamate receptor 2

Authors: S Mordalski, T Kosciolek, A Ravna, I Sylte and AJ Bojarski

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P40

Content type: Poster presentation Published on: 19 April 2011
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Evaluation of different machine learning methods for ligand-based virtual screening

Authors: R Kurczab, S Smusz and AJ Bojarski

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P41

Content type: Poster presentation Published on: 19 April 2011
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Rapid binding site analysis by means of structural interaction fingerprint patterns – an implication to GPCR-targeted CADD

Authors: T Kosciolek, S Mordalski and AJ Bojarski

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P42

Content type: Poster presentation Published on: 19 April 2011
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Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes

Authors: B Sommer, T Dingersen, C Gamroth, AJ Heissmann, G Lukat, R Rotzoll, S Rubert, A Schäfer and J Krüger

Citation: Journal of Cheminformatics 2011 3(Suppl 1):P43

Content type: Poster presentation Published on: 19 April 2011
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6th German Conference on Chemoinformatics, GCC 2010

Meeting abstracts

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

Predicting protein-protein interactions with DrugScore^PPI: fully-flexible docking, scoring, and in silicoalanine-scanning

Extraction of useful bioisostere replacments from the PDB

Docking and virtual screening of novel inhibitors for mono-ADP-ribosylating toxins

Brute-force pharmacophore assessment and scoring with Open3DQSAR

Homology modelling of metabotropic glutamate receptor 2

Evaluation of different machine learning methods for ligand-based virtual screening

Rapid binding site analysis by means of structural interaction fingerprint patterns – an implication to GPCR-targeted CADD

Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes

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