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@Article{Gütlein2012,
AUTHOR = {Gutlein, Martin and Karwath, Andreas and Kramer, Stefan},
TITLE = {CheS-Mapper - Chemical Space Mapping and Visualization in 3D},
JOURNAL = {Journal of Cheminformatics},
VOLUME = {4},
YEAR = {2012},
NUMBER = {1},
PAGES = {7},
URL = {http://www.jcheminf.com/content/4/1/7},
DOI = {10.1186/1758-2946-4-7},
PubMedID = {22424447},
ISSN = {1758-2946},
ABSTRACT = {Analyzing chemical datasets is a challenging task for scientific researchers in the field of chemoinformatics. It is important, yet difficult to understand the relationship between the structure of chemical compounds, their physico-chemical properties, and biological or toxic effects. To that respect, visualization tools can help to better comprehend the underlying correlations. Our recently developed 3D molecular viewer CheS-Mapper (Chemical Space Mapper) divides large datasets into clusters of similar compounds and consequently arranges them in 3D space, such that their spatial proximity reflects their similarity. The user can indirectly determine similarity, by selecting which features to employ in the process. The tool can use and calculate different kind of features, like structural fragments as well as quantitative chemical descriptors. These features can be highlighted within CheS-Mapper, which aids the chemist to better understand patterns and regularities and relate the observations to established scientific knowledge. As a final function, the tool can also be used to select and export specific subsets of a given dataset for further analysis.},
}
@article{doi:10.1021/ci034207y,
author = {Andreas Bender and Hamse Y. Mussa, and and Robert C. Glen and Stephan Reiling},
title = {Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {44},
number = {1},
pages = {170-178},
year = {2004},
doi = {10.1021/ci034207y},
note ={PMID: 14741025},
URL = {
http://dx.doi.org/10.1021/ci034207y
},
eprint = {
http://dx.doi.org/10.1021/ci034207y
}
}
@article{Maunz2013,
doi = {10.3389/fphar.2013.00038},
url = {http://dx.doi.org/10.3389/fphar.2013.00038},
year = {2013},
publisher = {Frontiers Media {SA}},
volume = {4},
author = {Andreas Maunz and Martin G\"{u}tlein and Micha Rautenberg and David Vorgrimmler and Denis Gebele and Christoph Helma},
title = {lazar: a modular predictive toxicology framework},
journal = {Frontiers in Pharmacology}
}
@article{doi:10.1021/ci00057a005,
author = {David Weininger},
title = {SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules},
journal = {Journal of Chemical Information and Computer Sciences},
volume = {28},
number = {1},
pages = {31-36},
year = {1988},
doi = {10.1021/ci00057a005},
URL = {
http://dx.doi.org/10.1021/ci00057a005
},
eprint = {
http://dx.doi.org/10.1021/ci00057a005
}
}
@article{OBoyle2011,
doi = {10.1186/1758-2946-3-33},
url = {http://dx.doi.org/10.1186/1758-2946-3-33},
year = {2011},
publisher = {Springer Science and Business Media},
volume = {3},
number = {1},
pages = {33},
author = {Noel M OBoyle and Michael Banck and Craig A James and Chris Morley and Tim Vandermeersch and Geoffrey R Hutchison},
title = {Open Babel: An open chemical toolbox},
journal = {Journal of Cheminformatics}
}
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