Hello all,
I am looking for a node that generates the Bemis and Murcko frameworks. I would be very thankful is someone can help me with this. I can provide specific SDF files with different cases, test the node, and suggest advanced functions. This would be a part of tools for assessing chemical diversity that can be implemented in KNIME.
Thank you in advance,
Best regards,
ISI
For the not so chemically inclined KNIME users - what are Bemis and Murcko frameworks?
Thanks...
Hi!
The non-chemist analogy I use is that generating the Murcko frameworks is like stemming words. Functionally, you start at chain ends, and delete atoms until you hit a ring. When you are done with this process you have a molecular scaffold, as well as the side chains (the stuff you deleted). Linguistically you end up with the word root, and prefixes and suffixes. The number of unique roots and pre/suf-fixes tells you something about the diversity of the language, and you can create new words by combining pre/suf-fixes with other roots. The same sort of activities are also interesting in a chemical context.
Joe