Comments on: Artemether: Entity of the Month http://duncan.hull.name/2009/11/05/artemether/ A personal laboratory notebook Fri, 27 Jan 2012 13:01:06 +0000 hourly 1 http://wordpress.com/ By: ChemSpiderman http://duncan.hull.name/2009/11/05/artemether/#comment-3526 Thu, 05 Nov 2009 18:15:48 +0000 http://duncan.hull.name/?p=2501#comment-3526 Here’s an example structure on the ChEMBL database: http://www.ebi.ac.uk/chembldb/index.php/compound/inspect/1047

I have a feeling that this might be related to using a standardizer for generating standard formats but this is pure supposition. I’ll drop an email to Anne Hersey too…I know her from her time at GSK.

]]> By: ChemSpiderman http://duncan.hull.name/2009/11/05/artemether/#comment-3525 Thu, 05 Nov 2009 17:54:53 +0000 http://duncan.hull.name/?p=2501#comment-3525 I posted a comment to the ChEMBL blog for John Overington yesterday already. I confirmed on the ChEMBL website that the charge imbalance issue is there too. Things are named as hydrochlorides but shown as chloride ions. Will send an example when I am off my iPhone

]]> By: Duncan http://duncan.hull.name/2009/11/05/artemether/#comment-3524 Thu, 05 Nov 2009 17:03:55 +0000 http://duncan.hull.name/?p=2501#comment-3524 Hi Antony, I’d suggest you report this to either Anne Hersey, Louisa Bellis or John Overington in the ChEMBL team…

]]> By: ChemSpiderman http://duncan.hull.name/2009/11/05/artemether/#comment-3523 Thu, 05 Nov 2009 15:47:46 +0000 http://duncan.hull.name/?p=2501#comment-3523 Duncan..have you had a chance to take a look at the ChEMBL download set from their FTP site. I downloaded it to take a look at the data prior to depositing to ChemSPider and linking back to their content. I found a few issues in regards to charge balance…lots of examples of charged counterions but neutral primary component. I’m not sure whether this is something that is intended but it’s a couple of % of the database at least.

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