At 07:27 PM 2/22/99 +0100, you wrote:
>Dr Phil Hastings wrote :
>>During validation it solved around 50 structures, up to 18 degrees of
>>freedom. Although I wouldn't like to say that it could solve every problem,
>>it does seem to be widely applicable. The software was released at the end
>>of 1998 as a commercial product, fully integrated within Cerius2, and is
>>available to members of MSI's Pharmaceutical Development Consortium
>...
>>I'll be happy to send further information to anyone who requires it.
>
>Yes, please.
>
>Any reference corresponding to the solution of a really
>previously unknown molecular compound ? Up to now,
>the total number of such previously unkown molecular
>compounds is not much larger than 50, since 10 years.
>
>Is the SDPD Round Robin sample 2 among your
>successful validation tests (tetracycline hydrochloride) ?
>
>
>Armel Le Bail - Université du Maine, Laboratoire des Fluorures,
>CNRS ESA 6010, Av. O. Messiaen, 72085 Le Mans Cedex 9, France
>http://www.cristal.org/
>
>
For the validation stage, there were no "previously unknown" cases,
although there were several "blind test" cases, submitted by members of the
Pharmaceutical Development Consortium, where structures were solved from
molecular structure and powder pattern only. I am told by the consortium
team here that there are cases coming in now which are unknown structures,
although I'm afraid all this is of a confidential nature.
Apart from that the best info available currently is probably at the URL
which I gave in my previous message:
http://www.msi.com/solutions/products/cerius2/modules/powder.html
The intention is that a paper giving a dozen case studies will be submitted
for publication in a couple of weeks' time. As soon as there are any
details on this I'll let you know.
Finally, the SDPD round robin sample 2 was not among the test cases. I'm
not even sure the Powder Solve code was complete by then.
Best wishes
Phil Hastings
******************************************
Dr Phil Hastings
Product Manager - Analytical Instruments
Molecular Simulations Ltd
230/250 The Quorum
Barnwell Road
Cambridge CB5 8RE
England
Tel: +44 1223 507551
Fax: +44 1223 413301
