RE: CHEMINF Properties

[Janna Hastings]

Hi Mark,

yes, sure, I'll get those in for you in the next day or two. 

Cheers, Janna

 

-----Original Message-----
From: Mark Davies [mailto:mda...@ebi.ac.uk]
Sent: 09 May 2013 16:19
To: Janna Hastings
Cc: Anna Gaulton; Anne Hersey
Subject: CHEMINF Properties

 

HI Janna,

 

Would it be possible to add some new properties to CHEMINF ontology? The properties in question are:

 

Aromatic_Rings - Number of aromatic rings Heavy_Atoms - Number of heavy (non-hydrogen) atoms Structural_Alerts - Number of structural alerts (as defined by Brenk et al., ChemMedChem 2008) QED_Weighted - Weighted quantitative estimate of drug likeness (as defined by Bickerton et al., Nature Chem 2012)

 

This has been done in the past for previous ChEMBL properties and used in the RDF, so would be great if these could be added as well

 

Hopefully this will be possible and let me know if you need any extra information

 

Thanks,

 

Mark