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On Jul 31, 2008, at 10:47 AM, Egon Willighagen wrote:
> On Thu, Jul 31, 2008 at 4:37 PM, Rajarshi Guha <[EMAIL PROTECTED]>
> wrote:
>>> http://www-jmg.ch.cam.ac.uk/data/solubility/
>>>
>>> BTW, the file has 3D coordinates, and look at the first entr
On Thu, Jul 31, 2008 at 4:37 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
>> http://www-jmg.ch.cam.ac.uk/data/solubility/
>>
>> BTW, the file has 3D coordinates, and look at the first entry, the
>> planar napthol:
>
> Hmm, where did they come from? They can't be CCDC structures (?). If not,
> how w
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On Jul 31, 2008, at 10:19 AM, Egon Willighagen wrote:
> On Thu, Jul 31, 2008 at 4:10 PM, Rajarshi Guha <[EMAIL PROTECTED]>
> wrote:
>> First need the appropriate structrues
>
> See:
>
> http://www-jmg.ch.cam.ac.uk/data/solubility/
>
> BTW, the file
On Thu, Jul 31, 2008 at 4:19 PM, Egon Willighagen
<[EMAIL PROTECTED]> wrote:
> On Thu, Jul 31, 2008 at 4:10 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
>> First need the appropriate structrues
>
> See:
>
> http://www-jmg.ch.cam.ac.uk/data/solubility/
>
> BTW, the file has 3D coordinates, and look
On Thu, Jul 31, 2008 at 4:10 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
> First need the appropriate structrues
See:
http://www-jmg.ch.cam.ac.uk/data/solubility/
BTW, the file has 3D coordinates, and look at the first entry, the
planar napthol:
1-Naphthol
MOE2005 3D
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On Jul 31, 2008, at 9:59 AM, Egon Willighagen wrote:
> On Thu, Jul 31, 2008 at 3:43 PM, Rajarshi Guha <[EMAIL PROTECTED]>
> wrote:
>> Reproducible is definitely a worthy model. But equally important is
>> quality.
>
> Surely we aim at the most stati
On Thu, Jul 31, 2008 at 3:43 PM, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
> Reproducible is definitely a worthy model. But equally important is
> quality.
Surely we aim at the most statistically sound *and* most predictive
model. But anyone can do that.
> You're right that given the small trainin
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On Jul 31, 2008, at 3:38 AM, Egon Willighagen wrote:
> Hi all,
>
> I think we have been challenged by the Unilever Cambridge Center for
> Molecular Informatics, Dr Jonathan Goodman, Prof Robert Glen and Dr
> Antonio Llinàs [0].
>
> The challenge not j
On Thu, Jul 31, 2008 at 9:38 AM, Egon Willighagen
<[EMAIL PROTECTED]> wrote:
> Wendy Warr mentions on [chemweb] a five letter contestant code, and
> ODOSOS does not fit, so how about BLUEO ?
Oh, and please use 'blueo' as tag in any bookmarking, blogging, etc.
Egon
--
http://chem-bla-ics.bl
Hi all,
I think we have been challenged by the Unilever Cambridge Center for
Molecular Informatics, Dr Jonathan Goodman, Prof Robert Glen and Dr
Antonio Llinàs [0].
The challenge not just us, but any data modeler, by asking us to
predict the solubility of 32 compounds, based on a computational mo
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