Volume 3 Supplement 1

4th German Conference on Chemoinformatics: 22. CIC-Workshop

Meeting abstracts

Edited by Frank Oellien

4th German Conference on Chemoinformatics. Go to conference site.

Goslar, Germany9-11 November 2008

Page 2 of 3

Sublinear ligand-based virtual screening using bitmap indices

Authors: C Schärfer, J Schlosser and M Rarey

Citation: Chemistry Central Journal 2009 3(Suppl 1):P27

Content type: Poster presentation Published on: 5 June 2009
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Distance phenomena in high-dimensional chemical descriptor spaces: consequences for similarity-based approaches

Authors: M Rupp and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P28

Content type: Poster presentation Published on: 5 June 2009
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EAI-TupletScore, a pharmacophore and shape driven ligand-based de-novo design algorithm

Authors: KM Smith, BB Masek, RD Clark, T Mansley, E Abrahamian and S Nagy

Citation: Chemistry Central Journal 2009 3(Suppl 1):P29

Content type: Poster presentation Published on: 5 June 2009
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Data integration and knowledge transfer: application to the tissue: air partition coefficients

Authors: C Gaudin, G Marcou, P Vayer, I Tetko, I Baskin and A Varnek

Citation: Chemistry Central Journal 2009 3(Suppl 1):P30

Content type: Poster presentation Published on: 5 June 2009
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A benchmark data set for in silico prediction of ames mutagenicity

Authors: K Hansen, S Mika, T Schroeter, A Sutter, A Ter Laak, T Steger-Hartmann, N Heinrich and K-R Müller

Citation: Chemistry Central Journal 2009 3(Suppl 1):P31

Content type: Poster presentation Published on: 5 June 2009
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MolWind – mapping molecule spaces to geospatial worlds

Authors: C Herhaus, O Karch, S Bremm and F Rippmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P32

Content type: Poster presentation Published on: 5 June 2009
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Atomistic modelling of ion aggregation from solution and the self-organization of nanocrystals and nanocomposite biomaterials

Authors: A Kawska, P Duchstein, O Hochrein and D Zahn

Citation: Chemistry Central Journal 2009 3(Suppl 1):P33

Content type: Poster presentation Published on: 5 June 2009
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Emerging trends of nanomanufacturing by CVD method and electrical properties of CNT

Authors: S Shivhare and A Shukla

Citation: Chemistry Central Journal 2009 3(Suppl 1):P34

Content type: Poster presentation Published on: 5 June 2009
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Reliability analysis of functional CNT

Authors: S Shivhare, S Joshi and S Ahmed

Citation: Chemistry Central Journal 2009 3(Suppl 1):P35

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Chemoinformatics of ionic liquids and solids

Authors: A Drefahl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P36

Content type: Poster presentation Published on: 5 June 2009
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Comparison of some linear regression methods – available in R – for a QSPR problem

Authors: K Varmuza and P Filzmoser

Citation: Chemistry Central Journal 2009 3(Suppl 1):P37

Content type: Poster presentation Published on: 5 June 2009
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Molecular descriptors based on entropy and the full topological neighborhood of all atoms

Authors: K Varmuza, M Dehmer and S Borgert

Citation: Chemistry Central Journal 2009 3(Suppl 1):P38

Content type: Poster presentation Published on: 5 June 2009
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Implication of heteroatom tautomer in QSAR models

Authors: T Thalheim, A Vollmer, R-U Ebert, R Kühne and G Schüürmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P39

Content type: Poster presentation Published on: 5 June 2009
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Chemical complexity mapping in QSAR models

Authors: T Thalheim, R-U Ebert, R Kühne and G Schüürmann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P40

Content type: Poster presentation Published on: 5 June 2009
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Personalised information spaces for chemical digital libraries

Authors: O Koepler, W-T Balke, B Köhncke and S Tönnies

Citation: Chemistry Central Journal 2009 3(Suppl 1):P41

Content type: Poster presentation Published on: 5 June 2009
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Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project

Authors: T Kuhn, A Zielesny and C Steinbeck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P42

Content type: Poster presentation Published on: 5 June 2009
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Crystallographic and theoretical investigation of interactions of water molecule with aryl ring

Authors: SD Zarić, GV Janjić and BD Ostojić

Citation: Chemistry Central Journal 2009 3(Suppl 1):P43

Content type: Poster presentation Published on: 5 June 2009
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Similarity-based virtual screening using bayesian inference network

Authors: A Abdo and N Salim

Citation: Chemistry Central Journal 2009 3(Suppl 1):P44

Content type: Poster presentation Published on: 5 June 2009
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Glide XP fragment docking and structurebased pharmacophores

Authors: W Sherman and R Friesner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P45

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Carbon-Hydrogen bond activation

Authors: M Hall

Citation: Chemistry Central Journal 2009 3(Suppl 1):P46

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A distance-based method for evaluating protein-structures

Authors: P-P Heym, W Brandt and L Wessjohann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P47

Content type: Poster presentation Published on: 5 June 2009
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Computation of accurate redox potentials for Fe, Mn and Ni model complexes

Authors: A Galstyan and EW Knapp

Citation: Chemistry Central Journal 2009 3(Suppl 1):P48

Content type: Poster presentation Published on: 5 June 2009
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Designing binding pockets on protein surfaces using the A* algorithm

Authors: S Eyrisch and V Helms

Citation: Chemistry Central Journal 2009 3(Suppl 1):P49

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A theoretical investigation of microhydration of cationic amino acids

Authors: C Michaux, J Wouters, D Jacquemin and EA Perpète

Citation: Chemistry Central Journal 2009 3(Suppl 1):P50

Content type: Poster presentation Published on: 5 June 2009
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Dissecting the mechanism of adenosine kinase inhibition: new insights for drug designing

Authors: S Bhutoria and N Ghoshal

Citation: Chemistry Central Journal 2009 3(Suppl 1):P51

Content type: Poster presentation Published on: 5 June 2009
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Protein structure calculation with a max-min ant system

Authors: J Gimmler, W Gronwald, H Möller and TE Exner

Citation: Chemistry Central Journal 2009 3(Suppl 1):P52

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Multi-scale modelling of macromolecular conformational changes

Authors: A Ahmed, A Koller and H Gohlke

Citation: Chemistry Central Journal 2009 3(Suppl 1):P53

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From fast light-activated processes in biomolecules to large-scale aggregation of membrane proteins: molecular dynamics simulations at different time and length scales

Authors: LV Schäfer, M Boggio-Pasqua, G Groenhof, H Grubmüller, SJ Marrink and MA Robb

Citation: Chemistry Central Journal 2009 3(Suppl 1):P54

Content type: Poster presentation Published on: 5 June 2009
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Molecular modeling studies on dengue and West Nile Virus NS2B/NS3 protease inhibitor interaction

Authors: K Wichapong, S Pianwanit, S Kokpol and W Sippl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P55

Content type: Poster presentation Published on: 5 June 2009
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Evaluation of the performance of 3D virtual screening programs: docking vs. structure-based pharmacophore

Authors: G Erlenkamp, R Heinke, R Meier and W Sippl

Citation: Chemistry Central Journal 2009 3(Suppl 1):P56

Content type: Poster presentation Published on: 5 June 2009
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Molecular modeling studies of lipase-catalyzed β-lactam polymerization

Authors: I Baum, LA Haller, LW Schwab, K Loos and G Fels

Citation: Chemistry Central Journal 2009 3(Suppl 1):P57

Content type: Poster presentation Published on: 5 June 2009
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Modeling of inclusion complexes of amylose and synthetical polymers

Authors: M Tusch and G Fels

Citation: Chemistry Central Journal 2009 3(Suppl 1):P58

Content type: Poster presentation Published on: 5 June 2009
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Predicting interactions between small molecules and RNA

Authors: S Tietze and J Apostolakis

Citation: Chemistry Central Journal 2009 3(Suppl 1):P59

Content type: Poster presentation Published on: 5 June 2009
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Theoretical structural metabolomics

Authors: J Apostolakis, S Tietze, R Körner, J Marialke and S Berger

Citation: Chemistry Central Journal 2009 3(Suppl 1):P60

Content type: Poster presentation Published on: 5 June 2009
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Drugscore^Mapsvisualizing similarities in protein-ligand interactions

Authors: O Koch, G Neudert and G Klebe

Citation: Chemistry Central Journal 2009 3(Suppl 1):P61

Content type: Poster presentation Published on: 5 June 2009
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Components for computer-assisted structure elucidation

Authors: S Kuhn, G Torrance and C Steinbeck

Citation: Chemistry Central Journal 2009 3(Suppl 1):P62

Content type: Poster presentation Published on: 5 June 2009
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Fuzzy virtual ligands for virtual screening

Authors: M Löwer, Y Tanrikulu, M Weisel and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P63

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Validation of predicitve modelling techniques in drug design – influence of test set composition

Authors: M Matz, S Rohrer and K Baumann

Citation: Chemistry Central Journal 2009 3(Suppl 1):P64

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Identification of Plk1 type II inhibitors by structure-based virtual screening

Authors: S Keppner, E Proschak, G Schneider and B Spänkuch

Citation: Chemistry Central Journal 2009 3(Suppl 1):P65

Content type: Poster presentation Published on: 5 June 2009
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PocketGraph: graph representation of binding site volumes

Authors: M Weisel, J Kriegl and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P66

Content type: Poster presentation Published on: 5 June 2009
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PhAST: pharmacophore alignment search tool

Authors: V Hähnke, B Hofmann, E Proschak, D Steinhilber and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P67

Content type: Poster presentation Published on: 5 June 2009
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Virtual chemical reactions for drug design

Authors: F Reisen, M Hartenfeller, E Proschak and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P68

Content type: Poster presentation Published on: 5 June 2009
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Frequent substructure mining of GPCR ligands

Authors: E van der Horst, A Bender and AP IJzerman

Citation: Chemistry Central Journal 2009 3(Suppl 1):P69

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An online-system for the evaluation of hazardous substances

Authors: C Schmidt and V Vill

Citation: Chemistry Central Journal 2009 3(Suppl 1):P70

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Online chemical modeling environment

Authors: S Novotarskyi, I Sushko and I Tetko

Citation: Chemistry Central Journal 2009 3(Suppl 1):P71

Content type: Poster presentation Published on: 5 June 2009
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CELLmicrocosmos 2.1: a software approach for the modelling of three-dimensional PDB membranes

Authors: B Sommer, T Dingersen and S Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P72

Content type: Poster presentation Published on: 5 June 2009
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Optimization of in silicogenerated ligand geometries within a binding pocket using drugscore potentials

Authors: A Spitzmüller and G Klebe

Citation: Chemistry Central Journal 2009 3(Suppl 1):P73

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Pseudoreceptor-based pocket selection in a molecular dynamics simulation of the histamine H4 receptor

Authors: T Werner, T Geppert, Y Tanrikulu, E Proschak and G Schneider

Citation: Chemistry Central Journal 2009 3(Suppl 1):P74

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Modelling of complex multicellular systems: tumour-immune cells competition

Authors: F Torrens and G Castellano

Citation: Chemistry Central Journal 2009 3(Suppl 1):P75

Content type: Poster presentation Published on: 5 June 2009
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Selectivity of new caspase 3 and 8 tetrapeptide substrates can be explained by automated docking analysis

Authors: R Schulz, P Reszka and PJ Bednarski

Citation: Chemistry Central Journal 2009 3(Suppl 1):P76

Content type: Poster presentation Published on: 5 June 2009
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4th German Conference on Chemoinformatics: 22. CIC-Workshop

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