Affiliation: University of Cologne
- The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsChristoph Steinbeck
Max Planck Institute of Chemical Ecology, Jena, Germany
J Chem Inf Comput Sci 43:493-500. 2003..Application scenarios as well as access information for interested users and potential contributors are given...
- Bioclipse: an open source workbench for chemo- and bioinformaticsOla Spjuth
Department of Pharmaceutical Biosciences, Uppsala University, Uppsala, Sweden
BMC Bioinformatics 8:59. 2007..No open source chemoinformatics workbench has previously been published, and no successful attempts have been made to integrate chemo- and bioinformatics into a single framework...
- Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformaticsChristoph Steinbeck
Cologne University Bioinformatics Center CUBIC, Germany
Curr Pharm Des 12:2111-20. 2006..This article introduces the CDK's new QSAR capabilities and the recently introduced interface to statistical software...
- NMRShiftDB -- compound identification and structure elucidation support through a free community-built web databaseChristoph Steinbeck
Max Planck Institute of Chemical Ecology, Hans Knöll Str 8, D 07745 Jena, Germany
Phytochemistry 65:2711-7. 2004..Its functionality includes (sub-) spectra and (sub-) structure searches as well as shift prediction of 13C spectra based on the current database material...
- Recent developments in automated structure elucidation of natural productsChristoph Steinbeck
Cologne University Bioinformatics Center CUBIC, Zulpicher Strasse 47, 50674 Koln, Germany
Nat Prod Rep 21:512-8. 2004..A number of new programs,as well as advancements in existing ones, are presented. Finally, the option to validate the result by an independent procedure, a high quality ab initio quantum mechanical calculation, is discussed...
- Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML vocabulary for spectral dataStefan Kuhn
Cologne University Bioinformatics Center CUBIC, Cologne, Germany
J Chem Inf Model 47:2015-34. 2007..The paper describes the CMLElements used and gives practical examples for common types of spectra. In addition it demonstrates how different views of the data can be expressed and what problems still exist...
- Userscripts for the life sciencesEgon L Willighagen
Cologne University Bioinformatics Center, Cologne University, Cologne, Germany
BMC Bioinformatics 8:487. 2007..This opens possibilities to aggregate information and computational results from different web resources into the web page of one of those resources...
- Classification and comparison of ligand-binding sites derived from grid-mapped knowledge-based potentialsChristian Hoppe
Orion Pharma, Medicinal Chemistry, P O Box 65, FIN 02101 Espoo, Finland
J Mol Graph Model 24:328-40. 2006..The results are in good accordance with structure-based analysis and highlight important differences of the binding sites, which have been also described in the literature...
- The Blue Obelisk-interoperability in chemical informaticsRajarshi Guha
Pennsylvania State University, University Park, Pennsylvania 16804 3000, Jmol Project, USA
J Chem Inf Model 46:991-8. 2006....
- Geminal bismethylation prevents polyketide oxidation and dimerization in the benastatin pathwayAngéla Schenk
Dept of Biomolecular Chemistry, Leibniz Institute for Natural Product Research and Infection Biology HKI, Beutenbergstrasse 11a, 07745 Jena, Germany
Angew Chem Int Ed Engl 46:7035-8. 2007