Main Page
Welcome to the CheS-Mapper Wiki Pages
This wiki page provides documentation and tutorials for the CheS-Mapper, Chemical Space Mapping and Visualization in 3D.
To run or download the application visit the official CheS-Mapper Homepage: http://ches-mapper.org
How to cite CheS-Mapper
If you are using CheS-Mapper for a publication (exploring your data, taking screen shots), please support us by citing Gütlein, Karwath and Kramer (2012) and (2014).
Documentation
The 2012 paper refers to an older version of CheS-Mapper. It gives an introduction into the field, a description of the program workflow and details on the integrated algorithms.
This presentation (PDF, 30 slides) provides a more compact introduction to CheS-Mapper (held at the OpenTox 2013 in Mainz in October).
The 2014 paper describes new features and how they can be used for analysing (Q)SAR information in your dataset.
FAQ
Wizard
- Supported Dataset Formats and Size
- Cluster Algorithms
- 3D Embedding
- Algorithm Runtimes
- Export/Import Wizard Settings
3D-Viewer
- Working with the 3D Viewer (Updated for Ches-Mapper version 2, includes many screen-shots that explain the functionalities.)
Tutorials
Video Tutorial
- CheS-Mapper Tutorial 1 - Introduction
- CheS-Mapper Tutorial 2 - 3D Embedding and Feature Selection
- CheS-Mapper Tutorial 3 - SAR Analysis and Visual Validation (Introduction of new 2.0 features.)
Text Based Tutorial
- Tutorial - Mapping a dataset with integrated features - v2 (with SAR analysis)
- Tutorial - Structural clustering using OpenBabel fingerprints - v2 (uses Cox2 data, with SAR analysis)
- KNIME Node Tutorial - Visual validation of a QSAR prediction
Outdated:
- Tutorial - Mapping a dataset with integrated features
- Tutorial - Structural clustering using OpenBabel fingerprints (uses PBDE data)
Handouts
Version History
- Version 2.5 - Release date: 19 September 2014
- Version 2.4 - Release date: 3 September 2014
- Version 2.3 - Release date: 15 August 2014
- Version 2.2 - Release date: 18 July 2014
- Version 2.1 - Release date: 23 June 2014
- Version 2.0 - Release date: 28 March 2014
- Version 1.11 - Release date: 13 September 2013
- Version 1.10 - Release date: 9 September 2013
- Version 1.9 - Release date: 17 August 2013
- Version 1.8 - Release date: 16 July 2013
- Version 1.7 - Release date: 29 May 2013
- Version 1.6 - Release date: 5 April 2013
- Version 1.5 - Release date: 28 March 2013
Datasets
To use the datasets in CheS-Mapper just copy and paste the URL into the text-field in the first wizard step.
Link | Size | 3D available | Reference |
---|---|---|---|
http://opentox.informatik.uni-freiburg.de/ches-mapper/data/caco2.sdf | 100 | yes | [1] |
http://opentox.informatik.uni-freiburg.de/ches-mapper/data/NCTRER_v4b_232_15Feb2008.ob3d.sdf | 232 | yes | [2] |
http://opentox.informatik.uni-freiburg.de/ches-mapper/data/cox2.sdf | 467 | yes | [3] |
Contact: Matrin Gütlein ches-mapper@informatik.uni-freiburg.de, CheS-Mapper was supported by http://opentox.org.
-