Hello all, I just finished designing new compounds using computer-aided method, and I want to know if they can be synthetically accessible or not, actually, I am currently looking for a suitable software or tool to do this, so what would you recommend to me ?
Reaxys and Scifinder are most popular and indeed powerful, I think. Another choice is just to collaborate with me (haha).
Kohei Torikai
Dear Dr. Torikai, firstly, thank you very much for your answer, and I have the honor to collaborate with you, but I think there has been a simple misconception, what I mean is whether the compounds I have designed are easy to be synthesized in the laboratory or not, I heard about software called Sylvia but I don't know how to get it.
I am afraid I did not misunderstand you. I raised "Reaxys" and "Scifinder", which are very popular soft tools to construct synthetic routes from known reactions.
I would recommend Dr. Torikai's answer, including his offer to collaborate. An experienced synthetic chemist will be able to give you a reliable opinion about how difficult the compound may be. And collaboration will open new horizons to all involved.
Yeah, thanks Jorge, for your encouraging comment.
Murad: If you are interested in the collaboration, your contact is always welcome.
Both Reaxys and SciFinder are not a typical "software" like Excel, Photoshop or Gaussian. They are primarily the huge databases of known chemical compounds and their reactions, reported in literature, with specialized search tools. You may use them to find out if a particular compound is described in literature and if yes, usually you can see the synthetic route used to prepare it.
You will not receive any information about unknown compounds, although you can do a substructure search to find something similar. However, in this case you need to have some experience in synthetic organic chemistry to judge how applicable the reported "similar" synthetic route could be for your purposes.
Kohei Torikai
Dear Dr. Torika, I am very grateful for your answers as well as for your offer of collaboration, I will have the honor to do so, we will communicate in the next few days.
Dear Mr. Jorge, I thank you very much for your answer and for the recommendation that I will follow, However, I would like to clarify the following:
In terms of experience, I think I am qualified to judge whether the compounds can be synthesized or not, but as you know when designing new compounds (computer-aided) and you want to encourage others to prepare them, you cannot just give an experience-based view but you need to calculations and data, anyway, I think the Gaussian software is working.
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Vladimir Khlebnikov
Dear Dr. Khlebnikov, thank you for your wonderful views, oh, you reminded me of the Gaussian software.
Murad, I'm afraid it is very difficult (almost impossible) for you to judge the synthetic accessibility by quantum chemical calculation, using Gaussian etc.
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