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

Content type: Oral presentation

Foundations of molecular similarity analysis

Authors: Jürgen Bajorath

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

Published on: 26 March 2008
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Content type: Poster presentation

Exploring benchmark dataset bias in ligand based virtual screening

Authors: Knut Baumann and SG Rohrer

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints

Authors: D Horvath

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

Modeling of nanomaterials: recent applications and new tools development

Authors: G Goldbeck-Wood

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

An overview of large chemical structure databases

Authors: Stephen Heller

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

Breaking the language barrier: chemical nomenclature around the globe

Authors: R Sayle

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

Published on: 26 March 2008
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Content type: Poster presentation

Tautomerism in structure-based 3D pharmacophore modeling

Authors: Thomas Seidel, G Wolber and T Langer

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

Published on: 26 March 2008
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Content type: Oral presentation

Black Swans and white tablets

Authors: Tudor I Oprea and Andrew L Hopkins

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

Published on: 26 March 2008
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Content type: Poster presentation

The influence of protonation in protein-ligand docking

Authors: ten T Brink and TE Exner

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

Coarse-grained molecular models for high-throughput and multi-scale functional investigations

Authors: Kay Hamacher

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

Protein structure-based drug design: applications, limitations and future developments

Authors: Alexander Hillisch

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Oral presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

Secbase - secondary structure elements and ligand binding

Authors: O Koch, J Cole and G Klebe

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

Automating QSAR expertise

Authors: DE Leahy and D Krstajic

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

Published on: 26 March 2008
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Content type: Poster presentation

Foreign language examples in chemical nomenclature

Authors: Roger Sayle

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

Published on: 26 March 2008
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Content type: Poster presentation

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

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

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