openmolecules.org

 
Home » DataWarrior » Cheminformatics » datawarrior descriptor literature refs (seeking literature on chemical descriptos in datawarrior )
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

Report message to a moderator

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: 241
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]

Report message to a moderator

Previous Topic: peediction missing values- descriptors
Next Topic: Change default structure copy option
Goto Forum:
  

[ Syndicate this forum (XML) ] [ RSS ] [ PDF ]

Current Time: Tue Sep 29 12:44:52 CEST 2026

Total time taken to generate the page: 0.00555 seconds
openmolecules.org