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Journal Article

Interactive Exploration of Chemical Space with Scaffold Hunter

MPS-Authors

Wetzel,  Stefan
Max Planck Institute of Molecular Physiology, Max Planck Society;

Renner,  Steffen
Max Planck Institute of Molecular Physiology, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons98721

Rauh,  Daniel
Chemical Genomics Center of the MPS, Max Planck Institute of Molecular Physiology, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons98735

Waldmann,  Herbert
Abt. IV: Chemische Biologie, Max Planck Institute of Molecular Physiology, Max Planck Society;

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Fulltext (public)

run_ScaffoldHunter.bat
(Any fulltext), 39B

ScaffoldHunter_readme.txt
(Any fulltext), 2KB

run_ScaffoldTreeGenerator.bat
(Any fulltext), 46B

pyruvatekinasedata.zip
(Any fulltext), 209MB

scaffoldhunter_profiles.zip
(Any fulltext), 2KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Wetzel, S., Klein, K., Renner, S., Rauh, D., Oprea, T. I., Mutzel, P., et al. (2009). Interactive Exploration of Chemical Space with Scaffold Hunter. Nature Chemical Biology, 5(8): 1, pp. 581-583; 696. Retrieved from http://dx.doi.org/10.1038/nchembio.187.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-0350-E
Abstract
The supporting information is composed of the following files: I. pyruvatekinasedata.zip The pyruvate kinase data set used for the analysis described in the referenced publication is contained in this file. The analysis is based on the Pyruvate Kinase Screen as published in PubChem under the assay ID 361. It contains all compounds checked in this screen together with the scaffold tree generated from it. Scaffold Hunter can be used to query the database and interactively display the scaffold tree. This file is a dump from a MySQL 5.1 database and was generated with MySQL Administrator 1.2.5. It can be restored with the same program. II. scaffoldhunter_profiles.zip Scaffold Hunter saves the user profiles either on the hard disk or in a database. The corresponding database schema is contained in this zip file. This schema must be contained in the MySQL database before Scaffold Hunter can be run. This file is a dump from a MySQL 5.1 database and was generated with MySQL Administrator 1.2.5. It can be restored with the same program. III. InstallationGuide_Databases.pdf This document describes the installation of a local MySQL database server and the graphical user interface MySQL Administrator. Restoration of the profiles and sample databases are also described. IV. run_ScaffoldHunter.bat Windows batch file to run Scaffold Hunter with 1024 MByte of Memory. V. run_ScaffoldTreeGenerator.bat Windows batch file to run ScaffoldTreeGenerator with 1024 MByte of Memory. VI. ScaffoldHunter_readme.txt Textfile with advice for the installation of Scaffold Hunter. VII. ScaffoldTreeGenerator_readme.txt Textfile with advice for the installation of ScaffoldTree Generator.