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Software

Ψ CATS - a topological pharmacophore descriptor

The CATS (Chemically Advanced Template Search) descriptor is a topological pharmacophore descriptor. Molecular structures are described by a two-dimensional descriptor that is based upon potential pharmacophore points. More details about the descriptor are given in the original publication by Gisbert Schneider et al.
The CATSlight software facilitates a virtual screening grounded on Euclidian Distance between the CATS pharmacophore fingerprints of molecules.
Visit CATSlight on modlab

Ψ RankIt - a handy tool for virtual screening

Chemical similarity searching is a popular approach to identify novel molecules revealing similar biological activity to a query structure by pair-wise compound comparison. The result of a similarity search in a database is a ranked list. High-ranking compounds in such a list are assumed to be more similar to the query structure than low-ranking compounds.
RankIt serves two purposes: it is able to calculate the enrichment factor based on chemical similarity and it allows for the ligand-based virtual screening of a database to identify compounds that are similar to a known ligand against a certain biological target. Currently, seven different distance metrics are implemented in RankIt. The source code is available under the terms of the GNU General Public License.
Visit RankIt on modlab

Ψ stringTools

I was not able to find a reliable search-and-replace function for strings written in the programming language C. Hence, I started writing the stringTools library. Currently, it provides 20 string-related functions like concatenation, search-and-replace, and a split-operation. Included are an example program that demonstrates the capabilities of the library and a html documentation.
Although it is thoroughly tested it does not come with any warranty. Since it is licensed under the terms of the GNU Lesser General Public License you can download the source code and modify it.
Download stringTools [version 0.3.0; August 2004]


last changed: August 2004   

September 2009

Recently, it was brought to my attention by a friend of mine that my website is pretty much outdated. He was even bold enough to tell me that the design of my site is very 90ish and that it demands a complete overhaul. Although my first impulsive reaction was to object against this - surely unjustified - harsh criticism I decided to spend a moment of my precious time to throw an unprejudiced glance at the site (translates to: visited my own website for the first time in what seems to be many years). And sure enough - my friend was completely right!

That's why I closed the site down for the time being. I am still considering what to do with it. Most likely it will be back soon, fully revamped with lots of very sophisticated state of the art web 2.0 features. I wasn't able to overcome the temptation of immediately taking a huge step forward and implemented the first twodotzero component right away: You can visit my facebook page using the icon at the bottom right! If I'm not procrastinating by twittering, facebooking or IMing I might while away my time checking my email account, so feel free to drop me a .

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