Volume 4 Supplement 1

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Meeting abstracts

Edited by Frank Oellien, Uli Fechner and Thomas Engel

7th German Conference on Chemoinformatics: 25 CIC-Workshop. Go to conference site.

Goslar, Germany6-8 November 2011

Page 1 of 2

GCC2011 – 25 years of computational chemistry meetings

Authors: Frank Oellien, Uli Fechner and Thomas Engel

Citation: Journal of Cheminformatics 2012 4(Suppl 1):A1

Content type: Introduction Published on: 1 May 2012
- View Full Text
- View PDF
TRAVIS - a free analyzer and visualizer for Monte Carlo and molecular dynamics trajectories

Authors: Martin Brehm and Barbara Kirchner

Citation: Journal of Cheminformatics 2012 4(Suppl 1):F1

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
What's new in KNIME?

Authors: Thorsten Meinl

Citation: Journal of Cheminformatics 2012 4(Suppl 1):F2

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
ParaDockS – an open source framework for molecular docking

Authors: Martin Pippel, Michael Scharfe, Renè Meier and Wolfgang Sippl

Citation: Journal of Cheminformatics 2012 4(Suppl 1):F3

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Packaging free software chemistry programs in Debian GNU/Linux: past, present and future

Authors: Michael Banck

Citation: Journal of Cheminformatics 2012 4(Suppl 1):F4

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
25 years of CIC – achievements and future goals

Authors: Johann Gasteiger

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O1

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
CADDSuite – a workflow-enabled suite of open-source tools for drug discovery

Authors: Oliver Kohlbacher

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O2

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
A computational method to facilitate structure-activity relationship transfer

Authors: Anne Mai Wassermann and Jürgen Bajorath

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O3

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Aligning chemical structure diagrams with local search

Authors: Matthias Hilbig and Matthias Rarey

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O4

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Chemoinformatics in drug development

Authors: Colin R Groom

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O5

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets

Authors: Richard L Marchese Robinson, Robert C Glen and John BO Mitchell

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O6

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Putting the available chemical space to the fingertips of our scientists

Authors: Jörg Degen, Mark Rogers-Evans and Daniel Stoffler

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O7

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Quantifying intrinsic chemical reactivity of molecular structural features for protein binding and reactive toxicity, using the MOSES chemoinformatics system

Authors: Johannes AH Schwöbel, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Jörg Marusczyk, Oliver Sacher, Christof H Schwab, Aleksey Tarkhov, Lothar Terfloth and Mark TD Cronin

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O8

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Non-continuum solvation using the EC-RISM method applied to predict tautomer ratios, pK_a and enantiomeric excess of alkylation reactions

Authors: Jochen Heil, Roland Frach and Stefan M Kast

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O9

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Integrating logic-based machine learning and virtual screening to discover new drugs

Authors: Christopher R Reynolds and Michael JE Sternberg

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O10

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Design of dual ligands using excessive pharmacophore query alignment

Authors: Daniel Moser, Joanna Wisniewska, Steffen Hahn, Estel la Buscató, Franca-Maria Klingler, Janosch Achenbach, Bettina Hofmann, Dieter Steinhilber and Ewgenij Proschak

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O11

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Text-based similarity searching for hit- and lead-candidate identification

Authors: Volker Hähnke

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O12

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Understanding nanostructure formation from first principles

Authors: Eva Rauls

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O13

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Solvent-screening and co-crystal screening for drug development with COSMO-RS

Authors: A Klamt

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O14

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Assessment of a variety of dispersion-corrected density functional theory calculations used in molecular crystal structure prediction

Authors: Bernd Doser and Marcus A Neumann

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O15

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Semantics vs. statistics in chemical markup

Authors: Colin Batchelor

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O16

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
ChemProspector and generic structures: advanced mining and searching of chemical content

Authors: Valentina Eigner-Pitto, Josef Eiblmaier, Hans Kraut, Larisa Isenko, Heinz Saller and Peter Loew

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O17

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Recent and current developments in handling Markush structures from chemical patents

Authors: John M Barnard and Geoff M Downs

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O18

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Computational chemistry in pharmaceutical research – where do we stand after 25 years?

Authors: Herbert Köppen

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O19

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Ligand based lead generation - considering chemical accessibility in rescaffolding approaches via BROOD

Authors: Li-hsing Wang, Andreas Evers, Peter Monecke and Thorsten Naumann

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O20

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Blocking protein-protein interactions: the identification of repetitive turn structures as basis for inhibitor building blocks

Authors: Oliver Koch

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O21

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Improvements in docking scoring functions: the physics-based perspective

Authors: Xavier Barril

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O22

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Molecular modeling of lipid drug formulations

Authors: Woldeamanuel A Birru, Dallas B Warren, Christopher JH Porter, Colin W Pouton and David K Chalmers

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O23

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Virtual screening for plant PARP inhibitors – what can be learned from human PARP inhibitors?

Authors: Peter-Paul Heym, Wolfgang Brandt, Ludger A Wessjohann and Hans-Joachim Niclas

Citation: Journal of Cheminformatics 2012 4(Suppl 1):O24

Content type: Oral presentation Published on: 1 May 2012
- View Full Text
- View PDF
Virtual screening and in silico design of novel inhibitors of bacterial lectins

Authors: Jan Alán, Petr Kulhánek and Jaroslav Koča

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P1

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
DecoyFinder, a tool for finding decoy molecules

Authors: Cereto Massagué Adrià, S Garcia-Vallvé and G Pujadas

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P2

Content type: Poster presentation Published on: 1 May 2012

The Correction to this article has been published in Journal of Cheminformatics 2024 16:24
- View Full Text
- View PDF
Targeting protein-protein interactions using methods of cheminformatics

Authors: Art Cherkasov

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P3

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Design of multi-target activity landscapes that capture hierarchical activity cliff distributions

Authors: Dilyana Dimova and Jürgen Bajorath

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P4

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Structured chemical class definitions and automated matching for chemical ontology evolution

Authors: Lian Duan, Janna Hastings, Paula de Matos, Marcus Ennis and Christoph Steinbeck

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P5

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Structure and thermodynamics of nonaqueous solvation by integral equation theory

Authors: Roland Frach, Jochen Heil and Stefan M Kast

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P6

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Assessment of a probabilistic framework for combining structure- and ligand-based virtual screening

Authors: Simone Fulle, Stuart M Armstrong, Paul W Finn and Garrett M Morris

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P7

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Applying the unified pH scale: absolute acidities in the gas phase and anchor points for eleven representative liquid media

Authors: Sascha K Goll, Daniel Himmel, Ivo Leito and Ingo Krossing

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P8

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Mechanistic DFT studies – helicate-type complexes with different alcylic spacers

Authors: Verena Gossen, Gerhard Raabe and Markus Albrecht

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P9

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Tabu search based global optimization algorithms for problems in computational chemistry

Authors: Christoph Grebner, Johannes Becker, Daniel Weber and Bernd Engels

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P10

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Synergistic approach of structure-based and ligand-based drug design for the development of selective cannabinod receptor ligands

Authors: Robert Günther and Peter Brust

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P11

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Potency-directed similarity searching using support vector machines

Authors: Kathrin Heikamp, Anne M Wassermann and Jürgen Bajorath

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P12

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Status of the InChI algorithm and InChI trust

Authors: Stephen Heller

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P13

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
A flexible-hydrogen interaction model for protein-ligand docking

Authors: Angela M Henzler, Sascha Urbaczek, Benjamin Schulz and Matthias Rarey

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P14

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Revisiting the dataflow principle for chemical information processing

Authors: Wolf D Ihlenfeldt

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P15

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Asymmetric transfer hydrogenation of imines and ketones using chiral Ru(II)Cl(η⁶-p-cymene)[(S,S)-N-TsDPEN] catalyst: a computational study

Authors: Petr Kačer, Jiří Václavík, Jan Přech and Marek Kuzma

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P16

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
http://Mcule.com: a public web service for drug discovery

Authors: Robert Kiss, Mark Sandor and Ferenc A Szalai

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P17

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
COSMOsim3D for drug-similarity, alignment, and molecular field analysis

Authors: Andreas Klamt, Karin Wichmann and Michael Thormann

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P18

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
Large scale chemical patent mining with UIMA and UNICORE

Authors: Alexander Klenner, Sandra Bergmann, Marc Zimmermann and Mathilde Romberg

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P19

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
CavKA^HYBRID– between hard spheres and Gaussians

Authors: Florian Koelling and Knut Baumann

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P20

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF
MoSGrid: efficient data management and a standardized data exchange format for molecular simulations in a grid environment

Authors: Georg Birkenheuer, Dirk Blunk, Sebastian Breuers, André Brinkmann, Ines dos Santos Vieira, Gregor Fels, Sandra Gesing, Richard Grunzke, Sonja Herres-Pawlis, Oliver Kohlbacher, Jens Krüger, Ulrich Lang, Lars Packschies, Ralph Müller-Pfefferkorn, Patrick Schäfer, Thomas Steinke…

Citation: Journal of Cheminformatics 2012 4(Suppl 1):P21

Content type: Poster presentation Published on: 1 May 2012
- View Full Text
- View PDF

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Meeting abstracts

Annual Journal Metrics

Follow

Journal of Cheminformatics

Contact us