[QSAR] QSARs for mixtures

[List for Members of QSAR and Modeling Society]

Hi Stan,

We have several well-studies sets that are SD files we could try. 
However, some of our sets are >10k.  Will you be accommodating larger 
sets down the track?  How many descriptors will you be calculating, 
ad will these be available to the contributors/testers?

>Dear QSAR Society members:
>
>I'm seeking 5-10 volunteers to test a web service. The web service
>accepts a SDF file and a potency file (or a molecular descriptor file
>and a potency file) and then does the following:
>1. It computes several sets (5) of molecular desciptors.
>2. For each set of molecular descritors, it computes multiple (12)
>statistical analyses.
>3. Summaries of the 60 analyses are posted to the web site for viewing.
>
>At the moment we would like any data set to be less than 10k compounds.
>
>The plan is that once we have tested things extensively and linked our
>server to a computer farm, to make the service freely available.
>
>Sincerely,
>
>Stan Young
>
>
>
>List for Members of QSAR and Modeling Society wrote:
>>  Hi Monika:
>>
>>  We have a recent paper on mixture toxicity. I haven't got an 
>>electronic reprint to send, but I'm sure you can easily get hold of 
>>it: Hodges G., Roberts D.W., Marshall S.J. and Dearden J.C. 
>>Defining the toxic mode of action of ester sulphonates using the 
>>joint toxicity of mixtures. Chemosphere 64 (2006) 17-25.
>>
>>  Best wishes,
>>
>>  John
>>
>>  
>>>  -----Original Message-----
>>>  From: qsar_society-bounces at ccl.net
>>>  [mailto:qsar_society-bounces at ccl.net]On Behalf Of List for Members of
>>>  QSAR and Modeling Society
>>>  Sent: 05 March 2007 15:55
>>>  To: qsar_society at qsar.org
>>>  Subject: [QSAR] QSARs for mixtures
>>>
>>>
>>>  Dear colleagues,
>>>
>>>  currently, I am about to revise and update a study on QSARs
>>>  for toxicity of mixtures. To cover most recent research on
>>>  QSARs for effects of mixtures, I would appreciate very much
>>>  if you could provide me with information (reprints, reports,
>>>  etc.) about your work in this field. Any indications about
>>>  other recent work on mixture toxicity/activity QSARs are also
>>>  very welcome.
>>>
>>>  Thank you very much in advance!
>>>
>>>  Yours sincerely,
>>>
>>>  Monika Nendza
>>>  ________________________
>>>  Dr. Monika Nendza
>>>  Analytisches Laboratorium
>>>  Bahnhofstr. 1
>>>  24816 Luhnstedt
>>>  Germany
>>>  T +49 4875 388
>>>  F +49 4875 585
>>>  E AL-Luhnstedt at t-online.de
>>>
>>>
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>>>  QSAR_Society at qsar.org
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>>>    
>>
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-- 
Cheers,
Dave

Prof. David A. Winkler FRACI CChem CPChem	Email: dave.winkler at csiro.au  
CSIRO Centre for Complexity in Drug Design	Voice: 61-3-9545-2477
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