openmolecules.org

 
Home » DataWarrior » Functionality » Toxicity screen (Toxicity screen)
Re: Toxicity screen [message #487 is a reply to message #479] Thu, 07 March 2019 17:11 Go to previous messageGo to previous message
thomas is currently offline  thomas
Messages: 741
Registered: June 2014
Senior Member
DataWarrior uses the same algorithm to find toxicity indications as the 18 years old Osiris Property Explorer. We never published details beyond what is explained here: http://www.openmolecules.org/propertyexplorer/toxicity-asses sment.html. It is a fragment based approach based on the RTECS database, which to my knowledge is not available anymore. The fragments that are used as indicators of a potential toxicity risk are available as part of DataWarrior's source code. Many of DataWarrior's algorithms/functionality are not described in any paper just because of lack of time or because they are a kind of known state of the art. Exceptions are a general DataWarrior paper that also describes the "rubberbanding-scaling" for the depiction of chemical space, papers describing the flexophore descriptor, molecular complexity, or the MMFF94 forcefield improvements used in DataWarrior (this is in preparation).

Thomas

Report message to a moderator

[Message index]
 
Read Message
Read Message
Read Message
Previous Topic: DWAR file format
Next Topic: Reaction Searching
Goto Forum:
  

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

Current Time: Sat Dec 20 00:01:34 CET 2025

Total time taken to generate the page: 0.97715 seconds
openmolecules.org