| retrosyntheis tools [message #1407] |
Wed, 22 September 2021 11:48  |
scottwabc01
Messages: 11
Registered: September 2021
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Junior Member |
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hi all,
Please any one can point me to retrosynyesis tools we can use from data warrior?
your help is much appreciated
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| Re: retrosyntheis tools [message #1416 is a reply to message #1407] |
Thu, 23 September 2021 21:10  |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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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)
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| Re: retrosyntheis tools [message #1420 is a reply to message #1419] |
Fri, 24 September 2021 16:44 |
Paul Smith
Messages: 1
Registered: September 2021
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Junior Member |
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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] Report message to a moderator |
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| Re: retrosyntheis tools [message #1486 is a reply to message #1484] |
Thu, 27 January 2022 07:54 |
nbehrnd
Messages: 224
Registered: June 2019
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Senior Member |
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Your question does not clarify if your interest is about the classical rules, or about contemporary implementation of retrosynthethic algorithms into computer programs. For the former (humanoid recognition of pattern, disconnection into known precursors) E. J. Corey was one prominent author who formalized the approaches.[1, 2] But there are plenty publications about the later as well[3,4,5] and a listing here is opinionated and incomplete. You may use the references below to expand the bibliographic search further.
Norwid
[1] Corey, Nobel lecture in Angewandte 1991, 30, 455-465; https://doi.org/10.1002/anie.199104553.
[2] E. J. Corey, X-M. Cheng (1995). The Logic of Chemical Synthesis. New York: Wiley. ISBN 978-0-471-11594-6.
[3] Szymkuć S. et al. Computer-Assisted Synthetic Planning: The End of the Beginning. Angewandte 2016, 55, 5904-5937; https://doi.org/10.1002/anie.201506101
[4] Badowski, T. et al. Synergy Between Expert and Machine-Learning Approaches Allows for Improved Retrosynthetic Planning. Angewandte 2019, 55, 725-730; https://doi.org/10.1002/anie.201912083
[5] Thakkar, A. et al. Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning. Chem. Sci. 2021, 12, 3339-3349; https://doi.org/10.1039/D0SC05401A.
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