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datawarrior descriptor literature refs [message #2050] Mon, 18 December 2023 14:44 Go to next message
Maxwell is currently offline  Maxwell
Messages: 1
Registered: December 2023
Junior Member
Hi warriors.

Can anyone point me at literature references that discuss the Datawarrior descriptors (FragFp, SkelSpheres etc) and perhaps even discusses comparison with other popular descriptors?

Thanks

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Re: datawarrior descriptor literature refs [message #2051 is a reply to message #2050] Mon, 18 December 2023 16:02 Go to previous message
nbehrnd is currently offline  nbehrnd
Messages: 233
Registered: June 2019
Senior Member
Hello Maxwell,

I suggest to start the literature search from two points of departure: the seminal paper about DataWarrior (2015JChemInfModel460, https://doi.org/10.1021/ci500588j) as well as the review-like «Limits of Prediction for Machine Learning in Drug Discovery» by Modest von Korff and Thomas (2022FrontPharmacol, https://doi.org/10.3389/fphar.2022.832120, open access).

Norwid

[Updated on: Mon, 18 December 2023 16:02]

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