Volume 2 Supplement 1

3rd German Conference on Chemoinformatics: 21. CIC-Workshop

Meeting abstracts

3rd German Conference on Chemoinformatics. Go to conference site.

Goslar, Germany11-13 November 2007

Page 1 of 2

Foundations of molecular similarity analysis

Authors: Jürgen Bajorath

Citation: Chemistry Central Journal 2008 2(Suppl 1):S1

Content type: Oral presentation Published on: 26 March 2008
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Exploring benchmark dataset bias in ligand based virtual screening

Authors: Knut Baumann and SG Rohrer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P1

Content type: Poster presentation Published on: 26 March 2008
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Natural product-likeness score and its applications in the drug discovery process

Authors: Peter Ertl, S Roggo and A Schuffenhauer

Citation: Chemistry Central Journal 2008 2(Suppl 1):S2

Content type: Oral presentation Published on: 26 March 2008
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Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors

Authors: NH Fechner, G Hinselmann, C Schmiedl and Andreas Zell

Citation: Chemistry Central Journal 2008 2(Suppl 1):P2

Content type: Poster presentation Published on: 26 March 2008
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Beyond descriptor vectors: QSAR modelling using structural similarity

Authors: Andreas Zell, G Hinselmann, NH Fechner and A Jahn

Citation: Chemistry Central Journal 2008 2(Suppl 1):S3

Content type: Oral presentation Published on: 26 March 2008
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Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints

Authors: D Horvath

Citation: Chemistry Central Journal 2008 2(Suppl 1):P3

Content type: Poster presentation Published on: 26 March 2008
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Side effect profile prediction - early addressing of big pharma's worst nightmare

Authors: J Scheiber, JL Jenkins, A Bender, S Whitebread, J Hamon, L Urban, K Azzaoui, M Glick and JW Davies

Citation: Chemistry Central Journal 2008 2(Suppl 1):S4

Content type: Oral presentation Published on: 26 March 2008
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SOMA2 – open source framework for molecular modelling workflows

Authors: Tapani Kinnunen, TH Nyrönen and P Lehtovuori

Citation: Chemistry Central Journal 2008 2(Suppl 1):P4

Content type: Poster presentation Published on: 26 March 2008
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Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands

Authors: Oliver Korb, T Stützle and TE Exner

Citation: Chemistry Central Journal 2008 2(Suppl 1):P5

Content type: Poster presentation Published on: 26 March 2008
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Is learning drugs the same as learning non-drugs?

Authors: Robert D Brown and D Rogers

Citation: Chemistry Central Journal 2008 2(Suppl 1):S5

Content type: Oral presentation Published on: 26 March 2008
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A computational protocol to fragment-based drug design at PDB scale

Authors: F Moriaud, T Henry, SA Adcock, AM Vorotynsev, L Martin, O Doppelt, AG De Brevern and F Delfaud

Citation: Chemistry Central Journal 2008 2(Suppl 1):S6

Content type: Oral presentation Published on: 26 March 2008
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A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation

Authors: Rene Meier, Frank Brandt, Teresa M Pisabarro, Carsten Baldauf and Wolfgang Sippl

Citation: Chemistry Central Journal 2008 2(Suppl 1):P6

Content type: Poster presentation Published on: 26 March 2008
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Modeling of nanomaterials: recent applications and new tools development

Authors: G Goldbeck-Wood

Citation: Chemistry Central Journal 2008 2(Suppl 1):S7

Content type: Oral presentation Published on: 26 March 2008
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Multi-objective de novo adrug design using evolutionary graphs

Authors: Christos A Nicolaou and CS Pattichis

Citation: Chemistry Central Journal 2008 2(Suppl 1):P7

Content type: Poster presentation Published on: 26 March 2008
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MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models

Authors: Daniel S Richter, H Kuhn and C Engels

Citation: Chemistry Central Journal 2008 2(Suppl 1):S8

Content type: Oral presentation Published on: 26 March 2008
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Molecular field topology analysis and structure generation

Authors: VA Palyulin, EV Radchenko, AA Melnikov and NS Zefirov

Citation: Chemistry Central Journal 2008 2(Suppl 1):P8

Content type: Poster presentation Published on: 26 March 2008
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An overview of large chemical structure databases

Authors: Stephen Heller

Citation: Chemistry Central Journal 2008 2(Suppl 1):S9

Content type: Oral presentation Published on: 26 March 2008
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On some aspects of validation of predictive QSAR models

Authors: K Roy, PP Roy and JT Leonard

Citation: Chemistry Central Journal 2008 2(Suppl 1):P9

Content type: Poster presentation Published on: 26 March 2008
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Using chemical structure in open-source chemical text mining

Authors: PT Corbett and P Murray-Rust

Citation: Chemistry Central Journal 2008 2(Suppl 1):S10

Content type: Oral presentation Published on: 26 March 2008
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Molecular similarity for machine learning in drug development

Authors: M Rupp, E Proschak and G Schneider

Citation: Chemistry Central Journal 2008 2(Suppl 1):P10

Content type: Poster presentation Published on: 26 March 2008
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Breaking the language barrier: chemical nomenclature around the globe

Authors: R Sayle

Citation: Chemistry Central Journal 2008 2(Suppl 1):S11

Content type: Oral presentation Published on: 26 March 2008
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Tautomerism in structure-based 3D pharmacophore modeling

Authors: Thomas Seidel, G Wolber and T Langer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P11

Content type: Poster presentation Published on: 26 March 2008
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Black Swans and white tablets

Authors: Tudor I Oprea and Andrew L Hopkins

Citation: Chemistry Central Journal 2008 2(Suppl 1):S12

Content type: Oral presentation Published on: 26 March 2008
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The influence of protonation in protein-ligand docking

Authors: ten T Brink and TE Exner

Citation: Chemistry Central Journal 2008 2(Suppl 1):P12

Content type: Poster presentation Published on: 26 March 2008
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Assignment of protonation states and geometries to macromolecular structures using Unary Quadratic Optimization

Authors: Paul Labute

Citation: Chemistry Central Journal 2008 2(Suppl 1):S13

Content type: Oral presentation Published on: 26 March 2008
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Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods

Authors: Igor V Tetko, I Jaroszewicz, J Platts and J Kuduk-Jaworska

Citation: Chemistry Central Journal 2008 2(Suppl 1):P13

Content type: Poster presentation Published on: 26 March 2008
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Coarse-grained molecular models for high-throughput and multi-scale functional investigations

Authors: Kay Hamacher

Citation: Chemistry Central Journal 2008 2(Suppl 1):S14

Content type: Oral presentation Published on: 26 March 2008
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Comparison of applicability domains of QSAR models: application to the modelling of the environmental toxicity against Tetrahymena pyriformis

Authors: Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches and A Varnek

Citation: Chemistry Central Journal 2008 2(Suppl 1):P14

Content type: Poster presentation Published on: 26 March 2008
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Protein structure-based drug design: applications, limitations and future developments

Authors: Alexander Hillisch

Citation: Chemistry Central Journal 2008 2(Suppl 1):S15

Content type: Oral presentation Published on: 26 March 2008
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COSMOsim and COSMOfrag: ab initio computation of bioisosterism and molecular properties with quantum-chemical accuracy at fingerprint speed

Authors: M Thormann, A Klamt, K Wichmann, C Wittekindt and M Almstetter

Citation: Chemistry Central Journal 2008 2(Suppl 1):P15

Content type: Poster presentation Published on: 26 March 2008
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DrugScore^FP: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields

Authors: Patrick Pfeffer, Gerd Neudert and Gerhard Klebe

Citation: Chemistry Central Journal 2008 2(Suppl 1):S16

Content type: Oral presentation Published on: 26 March 2008
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The use of quantum chemistry in the prediction of ADME-Tox properties

Authors: S Van Damme and P Bultinck

Citation: Chemistry Central Journal 2008 2(Suppl 1):P16

Content type: Poster presentation Published on: 26 March 2008
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Development of new in silico methods to identify ligands for orphan GPCR

Authors: Nathanael Weill and Didier Rognan

Citation: Chemistry Central Journal 2008 2(Suppl 1):S17

Content type: Oral presentation Published on: 26 March 2008
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QSAR modelling of acute toxicity in the fathead minnow

Authors: Alexey Zakharov, A Lagunin, D Filimonov and V Poroikov

Citation: Chemistry Central Journal 2008 2(Suppl 1):P17

Content type: Poster presentation Published on: 26 March 2008
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Computer-aided predictions of potential antineoplastic agents

Authors: Alexey Zakharov, A Lagunin, D Filimonov and V Poroikov

Citation: Chemistry Central Journal 2008 2(Suppl 1):P18

Content type: Poster presentation Published on: 26 March 2008
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Prediction of kinase inhibitors cross-reaction on the basis of kinase ATP cavity similarities: a study using PKSIM protein similarity score

Authors: A Zaliani, C Mueller and M Rarey

Citation: Chemistry Central Journal 2008 2(Suppl 1):P19

Content type: Poster presentation Published on: 26 March 2008
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Parametrization of the molecular free energy surface density (MolFESD) for different solvents and brain-blood barrier partitioning

Authors: Mohamed Zerara, R Kretschmer, Thomas E Exner and J Brickmann

Citation: Chemistry Central Journal 2008 2(Suppl 1):P20

Content type: Poster presentation Published on: 26 March 2008
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Secbase - secondary structure elements and ligand binding

Authors: O Koch, J Cole and G Klebe

Citation: Chemistry Central Journal 2008 2(Suppl 1):P21

Content type: Poster presentation Published on: 26 March 2008
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Workflow-based identification of bioisosteric replacements for molecular scaffolds

Authors: Kerstin Höhfeld, Andreas Teckentrup and Timothy Clark

Citation: Chemistry Central Journal 2008 2(Suppl 1):P22

Content type: Poster presentation Published on: 26 March 2008
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In silico prediction of aqueous solubility – classification models

Authors: C Kramer, B Beck and T Clark

Citation: Chemistry Central Journal 2008 2(Suppl 1):P23

Content type: Poster presentation Published on: 26 March 2008
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A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs

Authors: Catrin Hasselgren Arnby, L Carlsson, C Gavaghan and S Boyer

Citation: Chemistry Central Journal 2008 2(Suppl 1):P24

Content type: Poster presentation Published on: 26 March 2008
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Comparing Natural Product (NP) and non-NP datasets at an atomic scale

Authors: Tobias Heintz, Wolfgang Brandt, Lutz Weber and LA Wessjohann

Citation: Chemistry Central Journal 2008 2(Suppl 1):P25

Content type: Poster presentation Published on: 26 March 2008
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A virtual file system for the PubChem chemical structure and bioassay database

Authors: Wolf-D Ihlenfeldt

Citation: Chemistry Central Journal 2008 2(Suppl 1):P26

Content type: Poster presentation Published on: 26 March 2008
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Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project

Authors: Thomas Kuhn, Achim Zielesny and Christoph Steinbeck

Citation: Chemistry Central Journal 2008 2(Suppl 1):P27

Content type: Poster presentation Published on: 26 March 2008
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Automating QSAR expertise

Authors: DE Leahy and D Krstajic

Citation: Chemistry Central Journal 2008 2(Suppl 1):P28

Content type: Poster presentation Published on: 26 March 2008
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Foreign language examples in chemical nomenclature

Authors: Roger Sayle

Citation: Chemistry Central Journal 2008 2(Suppl 1):P29

Content type: Poster presentation Published on: 26 March 2008
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Modeling of substrates sorption into acetylcholinesterase and butyrylcholinesterase active sites using molecular docking method

Authors: Daria Belinskaya, Natalia Shestakova and Juffer André

Citation: Chemistry Central Journal 2008 2(Suppl 1):P30

Content type: Poster presentation Published on: 26 March 2008
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A theoretical investigation on the geometries of glucagon-like peptide-1 and its interactions with dipeptidyl peptidase DPP-IV

Authors: Jürgen Brickmann, RN Riemann, S Immel and C Wallrapp

Citation: Chemistry Central Journal 2008 2(Suppl 1):P31

Content type: Poster presentation Published on: 26 March 2008
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Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1

Authors: T Cheeseright, M Mackey, S Rose and A Vinter

Citation: Chemistry Central Journal 2008 2(Suppl 1):P32

Content type: Poster presentation Published on: 26 March 2008
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Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model

Authors: Christoph Engels, H Kuhn and D Richter

Citation: Chemistry Central Journal 2008 2(Suppl 1):P33

Content type: Poster presentation Published on: 26 March 2008
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3rd German Conference on Chemoinformatics: 21. CIC-Workshop

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