[BlueObelisk-discuss] Hello & CAOS Soft

[fran2k]

Hello to everyone, I'm new to the list.
I'm almost graduate chemist and passionate about informatics.

I was looking for some app in the area of Computer Assited Organic
Synthesis (CAOS) [0]. I found that most of the software it's not open
source, it's very expensive and outdated in most cases.
I just found OSET, and small tool which may be an start point and is
OpenSource [1]

I'm guessing if there is some CAOS soft available or any web app that
can use the existing org. synth. databases to process posibles routes.

I think there is a lot to develop here and that will be a great tool for
the community.

Regards & Thanks,

Frank

[0] http://www.scripps.edu/baran/images/grpmtgpdf/Maimone_Mar_06.pdf
Just a presentation reviewing CAOS apps.
[1] http://ivan.tubert.org/caos/

[Peter Murray-Rust]

Post by fran2k
Hello to everyone, I'm new to the list.
I'm almost graduate chemist and passionate about informatics.

Welcome!

Post by fran2k
I was looking for some app in the area of Computer Assited Organic
Synthesis (CAOS) [0]. I found that most of the software it's not open
source, it's very expensive and outdated in most cases.
I just found OSET, and small tool which may be an start point and is
OpenSource [1]
I'm guessing if there is some CAOS soft available or any web app that
can use the existing org. synth. databases to process posibles routes.
I think there is a lot to develop here and that will be a great tool for
the community.

I think the primary problem is lack of data - synthetic reactions and
procedures. I suspect that all your org. synth databases are proprietary -
I'd be delighted to know if they aren't.

It's now technically possible to mine the literature for reactions and
procedures. Daniel Lowe working with me did this for ca 500,000 reactions
in patents. It took 4 days. The results will be made public.

If we try to do this on Elsevier or JACS articles we will be subject to
legal action and subscriptions cut off.

Therefore any work to create a public resource will be really valuable and
in the tradition of the Blue Obelisk

Post by fran2k
Regards & Thanks,
Frank
[0] http://www.scripps.edu/baran/images/grpmtgpdf/Maimone_Mar_06.pdf
Just a presentation reviewing CAOS apps.
[1] http://ivan.tubert.org/caos/
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[Geoffrey Hutchison]

I wasn't aware of Ivan's code, but Abe Heifets (who has come to some ACS dinners with Blue Obelisk) has been working on academic code for CAOS.

I believe his initial source code is available online. He gave a talk at the Philadelphia meeting about data mining the patent literature and how that was only moderately successful at getting the needed reactions. I think the main problem is that the patent literature outlines the state-of-the-art and doesn't always include the more basic (or even intermediate-level) reactions.

http://www.cs.toronto.edu/~aheifets/

Hope that helps,
-Geoff