Articles
Volume 2 Supplement 1
3rd German Conference on Chemoinformatics: 21. CIC-Workshop
Meeting abstracts
3rd German Conference on Chemoinformatics
Goslar, Germany
11-13 November 2007
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Poster presentation
Exploring benchmark dataset bias in ligand based virtual screening Knut Baumann, SG Rohrer Chemistry Central Journal 2008, 2(Suppl 1):P1 (26 March 2008) |
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Poster presentation
Estimating the applicability domain of kernel based QSPR models using classical descriptor vectors NH Fechner, G Hinselmann, C Schmiedl, Andreas Zell Chemistry Central Journal 2008, 2(Suppl 1):P2 (26 March 2008) |
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Poster presentation
Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints D Horvath Chemistry Central Journal 2008, 2(Suppl 1):P3 (26 March 2008) |
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Poster presentation
SOMA2 – open source framework for molecular modelling workflows Tapani Kinnunen, TH Nyrönen, P Lehtovuori Chemistry Central Journal 2008, 2(Suppl 1):P4 (26 March 2008) |
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Poster presentation
Multi-body interactions in molecular docking: treatment of water molecules and multiple ligands Oliver Korb, T Stützle, TE Exner Chemistry Central Journal 2008, 2(Suppl 1):P5 (26 March 2008) |
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Poster presentation
A new approach for flexible protein-ligand docking based on Particle Swarm Optimisation Rene Meier, Frank Brandt, Teresa M Pisabarro, Carsten Baldauf, Wolfgang Sippl Chemistry Central Journal 2008, 2(Suppl 1):P6 (26 March 2008) |
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Poster presentation
Multi-objective Christos A Nicolaou, CS Pattichis Chemistry Central Journal 2008, 2(Suppl 1):P7 (26 March 2008) |
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Poster presentation
Molecular field topology analysis and structure generation VA Palyulin, EV Radchenko, AA Melnikov, NS Zefirov Chemistry Central Journal 2008, 2(Suppl 1):P8 (26 March 2008) |
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Poster presentation
On some aspects of validation of predictive QSAR models K Roy, PP Roy, JT Leonard Chemistry Central Journal 2008, 2(Suppl 1):P9 (26 March 2008) |
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Poster presentation
Molecular similarity for machine learning in drug development M Rupp, E Proschak, G Schneider Chemistry Central Journal 2008, 2(Suppl 1):P10 (26 March 2008) |
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Poster presentation
Tautomerism in structure-based 3D pharmacophore modeling Thomas Seidel, G Wolber, T Langer Chemistry Central Journal 2008, 2(Suppl 1):P11 (26 March 2008) |
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Poster presentation
The influence of protonation in protein-ligand docking ten T Brink, TE Exner Chemistry Central Journal 2008, 2(Suppl 1):P12 (26 March 2008) |
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Poster presentation
Calculation of lipophilicity for Pt(II) complexes: experimental comparison of several methods Igor V Tetko, I Jaroszewicz, J Platts, J Kuduk-Jaworska Chemistry Central Journal 2008, 2(Suppl 1):P13 (26 March 2008) |
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Poster presentation
Igor V Tetko, Alexander Tropsha, H Zhu, E Papa, P Gramatica, T Öberg, D Fourches, A Varnek Chemistry Central Journal 2008, 2(Suppl 1):P14 (26 March 2008) |
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Poster presentation
M Thormann, A Klamt, K Wichmann, C Wittekindt, M Almstetter Chemistry Central Journal 2008, 2(Suppl 1):P15 (26 March 2008) |
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Poster presentation
The use of quantum chemistry in the prediction of ADME-Tox properties S Van Damme, P Bultinck Chemistry Central Journal 2008, 2(Suppl 1):P16 (26 March 2008) |
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Poster presentation
QSAR modelling of acute toxicity in the fathead minnow Alexey Zakharov, A Lagunin, D Filimonov, V Poroikov Chemistry Central Journal 2008, 2(Suppl 1):P17 (26 March 2008) |
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Poster presentation
Computer-aided predictions of potential antineoplastic agents Alexey Zakharov, A Lagunin, D Filimonov, V Poroikov Chemistry Central Journal 2008, 2(Suppl 1):P18 (26 March 2008) |
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Poster presentation
A Zaliani, C Mueller, M Rarey Chemistry Central Journal 2008, 2(Suppl 1):P19 (26 March 2008) |
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Poster presentation
Mohamed Zerara, R Kretschmer, Thomas E Exner, J Brickmann Chemistry Central Journal 2008, 2(Suppl 1):P20 (26 March 2008) |
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Poster presentation
Secbase - secondary structure elements and ligand binding O Koch, J Cole, G Klebe Chemistry Central Journal 2008, 2(Suppl 1):P21 (26 March 2008) |
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Poster presentation
Workflow-based identification of bioisosteric replacements for molecular scaffolds Kerstin Höhfeld, Andreas Teckentrup, Timothy Clark Chemistry Central Journal 2008, 2(Suppl 1):P22 (26 March 2008) |
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Poster presentation
C Kramer, B Beck, T Clark Chemistry Central Journal 2008, 2(Suppl 1):P23 (26 March 2008) |
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Poster presentation
A rule-based method for comprehensive risk assessment of the mutagenic potential of drugs Catrin Hasselgren Arnby, L Carlsson, C Gavaghan, S Boyer Chemistry Central Journal 2008, 2(Suppl 1):P24 (26 March 2008) |
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Poster presentation
Comparing Natural Product (NP) and non-NP datasets at an atomic scale Tobias Heintz, Wolfgang Brandt, Lutz Weber, LA Wessjohann Chemistry Central Journal 2008, 2(Suppl 1):P25 (26 March 2008) |
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Poster presentation
A virtual file system for the PubChem chemical structure and bioassay database Wolf-D Ihlenfeldt Chemistry Central Journal 2008, 2(Suppl 1):P26 (26 March 2008) |
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Poster presentation
Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project Thomas Kuhn, Achim Zielesny, Christoph Steinbeck Chemistry Central Journal 2008, 2(Suppl 1):P27 (26 March 2008) |
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Poster presentation
DE Leahy, D Krstajic Chemistry Central Journal 2008, 2(Suppl 1):P28 (26 March 2008) |
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Poster presentation
Foreign language examples in chemical nomenclature Roger Sayle Chemistry Central Journal 2008, 2(Suppl 1):P29 (26 March 2008) |
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Poster presentation
Daria Belinskaya, Natalia Shestakova, Juffer André Chemistry Central Journal 2008, 2(Suppl 1):P30 (26 March 2008) |
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Poster presentation
Jürgen Brickmann, RN Riemann, S Immel, C Wallrapp Chemistry Central Journal 2008, 2(Suppl 1):P31 (26 March 2008) |
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Poster presentation
Rapid discovery of new leads for difficult targets: application to CCK2 and 11beta-HSD1 T Cheeseright, M Mackey, S Rose, A Vinter Chemistry Central Journal 2008, 2(Suppl 1):P32 (26 March 2008) |
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Poster presentation
Simulation of tetraetherlipids on solid surfaces – an extension of the DPD-model Christoph Engels, H Kuhn, D Richter Chemistry Central Journal 2008, 2(Suppl 1):P33 (26 March 2008) |
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Poster presentation
How transient pockets open on the surface of the MDM2 protein Susanne Eyrisch, V Helms Chemistry Central Journal 2008, 2(Suppl 1):P34 (26 March 2008) |
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Poster presentation
R Klein, Wolfgang Brandt Chemistry Central Journal 2008, 2(Suppl 1):P35 (26 March 2008) |
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Poster presentation
Adrenoceptors: ligand-activated molecular dynamics B Matijssen, G Watson, I Rozas Chemistry Central Journal 2008, 2(Suppl 1):P36 (26 March 2008) |
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Poster presentation
Application of molecular modelling in heterogeneous catalysis research P Kacer, M Kuzma, D Karhanek, J Svrcek, L Cerveny Chemistry Central Journal 2008, 2(Suppl 1):P37 (26 March 2008) |
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Poster presentation
Rainer Koch, Manuela Schiek, Katharina Al-Shamery, Arne Lützen, Frank Balzer, Horst-Günther Rubahn Chemistry Central Journal 2008, 2(Suppl 1):P38 (26 March 2008) |
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Poster presentation
Raffaella Paparcone, N Riemann, M Zerara, J Brickman, D Zahn, P Simon, R Kniep Chemistry Central Journal 2008, 2(Suppl 1):P39 (26 March 2008) |
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Poster presentation
Andrew Dalke Chemistry Central Journal 2008, 2(Suppl 1):P40 (26 March 2008) |
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Poster presentation
Further adventures in shape space Paul Hawkins, AG Skillman, A Nicholls Chemistry Central Journal 2008, 2(Suppl 1):P41 (26 March 2008) |
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Poster presentation
Hans-Jürgen Himmler, Alexander Kos Chemistry Central Journal 2008, 2(Suppl 1):P42 (26 March 2008) |
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Poster presentation
Free chemical structure search in MDL SDFiles using the open source Personal Chemistry Client (PCC) Hans-Jürgen Himmler, Alexander Kos Chemistry Central Journal 2008, 2(Suppl 1):P43 (26 March 2008) |
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Poster presentation
Information theory based scoring function for predicting protein-ligand binding affinity Mahesh Kulharia Chemistry Central Journal 2008, 2(Suppl 1):P44 (26 March 2008) |
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Poster presentation
A new method in docking for rotatable OH bonds of amino acids in active sites Angela Rumpl, Holger Claußen, Carsten Detering Chemistry Central Journal 2008, 2(Suppl 1):P45 (26 March 2008) |
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Poster presentation
THERESA - a new reaction database-driven tool for stepwise retrosynthetic analysis Christof H Schwab, B Bienfait, J Gasteiger Chemistry Central Journal 2008, 2(Suppl 1):P46 (26 March 2008) |
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Poster presentation
Latest developments and applications of double-hybrid density functionals Tobias Schwabe, Frank Neese, Stefan Grimme Chemistry Central Journal 2008, 2(Suppl 1):P47 (26 March 2008) |
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Poster presentation
BIOS: Similarity-based design of natural product derived compound collections S Wetzel, S Renner, A Nören-Müller, A Schuffenhauer, P Ertl, Herbert Waldmann Chemistry Central Journal 2008, 2(Suppl 1):P48 (26 March 2008) |
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Poster presentation
Efficient 3D pharmacophore alignment as a tool for structure-based modeling and scoring Gerhard Wolber Chemistry Central Journal 2008, 2(Suppl 1):P49 (26 March 2008) |
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Oral presentation
Foundations of molecular similarity analysis Jürgen Bajorath Chemistry Central Journal 2008, 2(Suppl 1):S1 (26 March 2008) |
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Oral presentation
Natural product-likeness score and its applications in the drug discovery process Peter Ertl, S Roggo, A Schuffenhauer Chemistry Central Journal 2008, 2(Suppl 1):S2 (26 March 2008) |
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Oral presentation
Beyond descriptor vectors: QSAR modelling using structural similarity Andreas Zell, G Hinselmann, NH Fechner, A Jahn Chemistry Central Journal 2008, 2(Suppl 1):S3 (26 March 2008) |
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Oral presentation
Side effect profile prediction - early addressing of big pharma's worst nightmare J Scheiber, JL Jenkins, A Bender, S Whitebread, J Hamon, L Urban, K Azzaoui, M Glick, JW Davies Chemistry Central Journal 2008, 2(Suppl 1):S4 (26 March 2008) |
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Oral presentation
Is learning drugs the same as learning non-drugs? Robert D Brown, D Rogers Chemistry Central Journal 2008, 2(Suppl 1):S5 (26 March 2008) |
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Oral presentation
A computational protocol to fragment-based drug design at PDB scale F Moriaud, T Henry, SA Adcock, AM Vorotynsev, L Martin, O Doppelt, AG De Brevern, F Delfaud Chemistry Central Journal 2008, 2(Suppl 1):S6 (26 March 2008) |
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Oral presentation
Modeling of nanomaterials: recent applications and new tools development G Goldbeck-Wood Chemistry Central Journal 2008, 2(Suppl 1):S7 (26 March 2008) |
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Oral presentation
MFD-simulation of surface coatings – an extension to solid/fluid molecular modelling models Daniel S Richter, H Kuhn, C Engels Chemistry Central Journal 2008, 2(Suppl 1):S8 (26 March 2008) |
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Oral presentation
An overview of large chemical structure databases Stephen Heller Chemistry Central Journal 2008, 2(Suppl 1):S9 (26 March 2008) |
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Oral presentation
Using chemical structure in open-source chemical text mining PT Corbett, P Murray-Rust Chemistry Central Journal 2008, 2(Suppl 1):S10 (26 March 2008) |
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Oral presentation
Breaking the language barrier: chemical nomenclature around the globe R Sayle Chemistry Central Journal 2008, 2(Suppl 1):S11 (26 March 2008) |
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Oral presentation
Tudor I Oprea, Andrew L Hopkins Chemistry Central Journal 2008, 2(Suppl 1):S12 (26 March 2008) |
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Oral presentation
Paul Labute Chemistry Central Journal 2008, 2(Suppl 1):S13 (26 March 2008) |
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Oral presentation
Coarse-grained molecular models for high-throughput and multi-scale functional investigations Kay Hamacher Chemistry Central Journal 2008, 2(Suppl 1):S14 (26 March 2008) |
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Oral presentation
Protein structure-based drug design: applications, limitations and future developments Alexander Hillisch Chemistry Central Journal 2008, 2(Suppl 1):S15 (26 March 2008) |
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Oral presentation
Patrick Pfeffer, Gerd Neudert, Gerhard Klebe Chemistry Central Journal 2008, 2(Suppl 1):S16 (26 March 2008) |
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Oral presentation
Development of new Nathanael Weill, Didier Rognan Chemistry Central Journal 2008, 2(Suppl 1):S17 (26 March 2008) |
