I'm trying to predict the retrosynthesis of an experimental compound from its SMILE string and 3D structure using IBM RXN Chemistry Server. I got some results but not sure about their reliability.
What are the other tools/software/servers available for computational predication of chemical synthesis of a particular compound? Need some methodical answers preferably from an expert of synthetic chemistry.
Hello Yahyea,
You can consider Scifinder to get the full retrosynthetic path. All the potential starting materials are listed by feasibility of the synthesis and if it has been performed in the literature (and if yes with what robustness), so you will find duable paths and more exotic ones, up to you to make the best decision!
Cheers.
The computational predication of chemical synthesis of a particular compound by calculating reactivity index using molecular orbital theory .
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