Re: QSAR - newsletter

Hi Jarmo:

We are pleased that you tried BioLoom and like it. Did you get a
chance to follow the Tutorial on the BioByte home page that looks at
the Hansch QSAR equations involving cox-2 inhibitors? This is of
particular interest since Vioxx was recently pulled from the market,
and now Bextra and all cox-2 inhibitors are being scrutinized
carefully. It is certainly true that 'Rational Drug Design" still
needs all the help it can get.

sincerely,
Al Leo
On Nov 19, 2004, at 10:32 PM, jjhuusko]^[mappi.helsinki.fi wrote:

> NB: Unless you reset the To: line, your reply goes to the entire list
> ---
>
> Hi all members,
>
> I have tested Bio-Loom by Biobyte and find it very useful and practice
> in all ways. You can only give the name of the compound and find
> results
> you need in your QSAR analysis. Neural networks is still a black box
> because
> you can not get a good interpretation to desired question. I like the
> way
> of Corwin Hansch in quiding molecular modelling.
>
> Sincerely,
> Jarmo Huuskonen
>
>>
>> Virtual Computational Chemistry Laboratory site, http://www.vcclab.org
>>
>> Within the scope of the Virtual Computational Chemistry Laboratory
>> INTAS grant 00-0363 we developed a multi-platform software system
>> allowing the computational chemist to perform a comprehensive series
>> of molecular indices/properties calculations and data analysis
>> on-line at http://www.vcclab.org. The computational modules are
>> written in C/C++/Basic/Java while the client interface is implemented
>> as Java Applet. The modules include
>>
>> * E-Dragon -- calculation of ca. 1600 Dragon indices provided by
>> Prof. Todeschini's group (maximum 100 molecules per batch, 2D=>3D
>> conversion can be performed by Corina from Prof. Gasteiger's group)
>> * PCLIENT -- extension of Dragon that calculates > 3,000 indices
>> contributed by several laboratories
>> * ALOGPS -- calculation of logP and logS values of compounds
>> * ASNN, PLS, PNN, UFS -- data analysis programs
>> * OpenBabel -- molecular conversion hub, http://openbabel.sf.net
>>
>> These modules are running in five different laboratories on about 20
>> computers and on three different platforms. The VCCLAB site
>> integrates all these resources.
>>
>> The software can be used for free on-line by all users. Standalone
>> versions of some programs, ALOGPS, ASNN, can be also requested for
>> the "in-house" use. The software is still experimental. If you have
>> any suggestions how to improve it and make it more convenient for
>> your use, please, contact us at "Dr. Igor Tetko" <itetko%a%vcclab.org>.
>>
>> VCCLAB consortium
>> _______________________________________________
>> qsar_society mailing list
>> qsar_society(a)accelrys.com
>> http://ftp2.accelrys.com/mailman/listinfo/qsar_society
>>
>
>
> _______________________________________________
> qsar_society mailing list
> qsar_society^accelrys.com
> http://ftp2.accelrys.com/mailman/listinfo/qsar_society
>
Received on 2001-08-26 - 01:57 GMT