Here a list of frequently asked questions (FAQ) will appear. Please contact me if you have any questions about this tool.
What are the limitations of this similarity searching website?
The practical limitations of the website are mainly the restriction to 1000 library compounds to be ranked. The most severe "system-inherent" limitation of the descriptor is that it is only able to identify "similar" compounds if (some of) their descriptors match - that is, if they contain (some) identical descriptors. As you can see here, only compounds will be identified as being similar if there is some agreement with respect to their connectivity tables. Taken the other way round, you will not be able to identify bioisosteres by this method, since they are defined by a similar biological function ("aromatic residue", "hydrogen-bond acceptor" etc.), but a different underlying connectivity table.
Is it possible to obtain a copy of the program for inhouse use?
Yes, it's free and contains not only the Tanimoto scoring but also information-gain feature selection and the Bayesian Classifier, so you are able to use multiple active as well as inactive structures to train your classifier. Just drop me a line. (For contact information see start page.)
Do you have another question or comment? - Just email me.