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Video tutorial on using Datawarrior to undertake QSAR predictions [message #1547] Thu, 17 March 2022 22:31 Go to next message
Jo W
Messages: 34
Registered: July 2021
Member
Can Isabelle or someone else at DW conduct a workshop (and upload it on to youtube) on a complete prediction e.g., going from start to finish, from an initial lead compound, undertaking similarity searches and obtaining pIC50 values from chEMBL, and then using the built-in machine learning predictors and/or using the linear regression in the 2D scatter plot section of DW to show how predictive modeling can be undertaken to predict the biological activity of say similar compounds generated from the evolutionary library in DW.

Can any of the experienced users of DW create or contribute/ upload short videos on this or similar topics that we can all use for inspiration?


DW is so good, it should be built into windows 11 (or equivalent on Apple) Cool

Re: Video tutorial on using Datawarrior to undertake QSAR predictions [message #1550 is a reply to message #1547] Thu, 17 March 2022 22:53 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 204
Registered: June 2019
Senior Member
Dear Jon,

there are at least two recordings of tutorials by Isabelle Giraud mirrored on youtube.[1,2] Thanks to both her and a special interests group in the Royal Chemical Society, this knowledge is disseminated further.

Norwid

[1] https://www.youtube.com/watch?v=mQCf9GakQW0
[2] https://www.youtube.com/watch?v=Is2hLqqSFvM
Re: Video tutorial on using Datawarrior to undertake QSAR predictions [message #1570 is a reply to message #1550] Sat, 26 March 2022 18:59 Go to previous messageGo to next message
Jo W
Messages: 34
Registered: July 2021
Member
Dear Norwid and Thomas
Thanks and yes I am aware of those videos, however, they don't cover from start to finish a QSAR or biological prediction in Datawarrior (DW). Could this be arranged by colleagues at DW along the lines suggested in my original post above?
Re: Video tutorial on using Datawarrior to undertake QSAR predictions [message #1577 is a reply to message #1570] Mon, 04 April 2022 09:00 Go to previous message
sansun is currently offline  sansun
Messages: 45
Registered: April 2019
Member
Dear Jon

I don't think there is a direct way to perform QSAR in DW.
Although you can calcuate various properties (e.g. clogp, PSA, etc.Wink that can be used as independent variables for QSAR model development in other specialized programs.
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