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retrosyntheis tools [message #1407] Wed, 22 September 2021 11:48 Go to next message
scottwabc01 is currently offline  scottwabc01
Messages: 3
Registered: September 2021
Junior Member
hi all,
Please any one can point me to retrosynyesis tools we can use from data warrior?
your help is much appreciated
Re: retrosyntheis tools [message #1416 is a reply to message #1407] Thu, 23 September 2021 21:10 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 88
Registered: June 2019
Member
If your organization supports an account on spaya.ai, then a right-click on the structure of interest offers access to suggestions. You have 30 days to venture out and get familiar enough with this service to come to a decision to purchase their service, or not.

They are not the only ones in the field to predict reactions/to offer retrosynthesis (e.g, https://rxn.res.ibm.com/, or https://askcos.mit.edu/retro/); you may enter the targeted structure by the SMILES string DataWarrior can assign to the molecule structures. If you have access to and some familiarity with Python, AiZynthFinder by the Reymond group may be an interesting example (open source code, permissive MIT licence), too.

[1a] Genheden, S., Thakkar, A., Chadimová, V. et al. AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning. J Cheminform 12, 70 (2020) (https://doi.org/10.1186/s13321-020-00472-1)
[1b] Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning, Thakkar et al. Chem. Sci., 2021,12, 3339-3349 (https://doi.org/10.1039/D0SC05401A)
Re: retrosyntheis tools [message #1419 is a reply to message #1416] Fri, 24 September 2021 16:15 Go to previous messageGo to next message
scottwabc01 is currently offline  scottwabc01
Messages: 3
Registered: September 2021
Junior Member
Thank you, very helpful
Re: retrosyntheis tools [message #1420 is a reply to message #1419] Fri, 24 September 2021 16:44 Go to previous messageGo to next message
Paul Smith is currently offline  Paul Smith
Messages: 1
Registered: September 2021
Junior Member
To add on what has been said on Spaya retrosynthesis tool, they organize some webinars that can be very useful to attend: there is one on September 28th. Video recordings are also available on Youtube.

In a nutshell, I can recommend Spaya which is a reliable, easy to use, and comprehensive tool and where you can select building blocks providers of interest for a given compound price.

[Updated on: Fri, 24 September 2021 17:22]

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Re: retrosyntheis tools [message #1421 is a reply to message #1420] Fri, 24 September 2021 18:02 Go to previous message
scottwabc01 is currently offline  scottwabc01
Messages: 3
Registered: September 2021
Junior Member
Thank you for the heads up, I will try yo register to their webinar on 28th.
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