Depth-First: How Would Your Cheminformatics Tool Do This?

How Would Your Cheminformatics Tool Do This?

Rich Apodaca — Wed, 17 Oct 2007 08:56:00 +0000

"How Would Your Cheminformatics Tool Do This?" by ChemSpiderMan

Thu, 18 Oct 2007 15:34:54 +0000

Ah-ha...well if that's all it is then I am one of those ratre and wonderful beasts that cares about inorganics and organometallics despite some of the struggles with representations on ChemSpider...they are NOT easy.

Take a look at his technical note including such things as ferrocenes. http://www.acdlabs.com/download/technotes/80/draw_db/organometallic.pdf
It shows some of the struggles of which you speak. You have to love the fact that the tip angle of the Cp ring relative to the Fe center changes the number of protons in the formula. By the way...we had to get this right in order to perform systematic nomenclature generation of organometallics...

"How Would Your Cheminformatics Tool Do This?" by Rich Apodaca

Thu, 18 Oct 2007 15:19:27 +0000

Antony,

It sounds very useful. But I was actually thinking more simply in terms of the ferrocene moiety. Ferrocene derivatives and similar organometallics are being used with increasing frequency in biological studies, such as the one in the cited paper (click image). Yet they are problematic for many, if not most, cheminformatics tools.

"How Would Your Cheminformatics Tool Do This?" by ChemSpiderMan

Thu, 18 Oct 2007 12:04:49 +0000

Rich...assuming the question is whether it is possible to have structures and images on the same page and potentially databased together then that was enabled in a product I managed at ACD/labs many years ago. ACD/ChemFolder (http://www.acdlabs.com/products/chemdsnlab/chemfolder/) could deal with that a long time ago. Even the Freeware ChemSKetch (http://www.acdlabs.com/download/chemsk.html) can handle them on the same screen. When we put it together initially I created a database of photos of sea sponges and structures extracted from the sponges so that the image itself was searchable by structure. In that way you could search on a complex natural product and get to the photo of the mushroom, leaf, bark etc from which it was extracted. Not many people think about the value of this....why not...it's useful!