[QSAR] Collaboration - Discovery Bus

[List for Members of Cheminformatics and QSAR Society]

Dear All,

My name is Damjan Krstajic. I am director of Research Centre for
Cheminformatics http://www.rcc.org.yu in Belgrade, Serbia and I am member
of Discovery Bus team http://www.discoverybus.com . We have worked a lot
on automating and improving the QSAR model building. We are open for
collaboration with other interested parties and further test our system.

If you are interested to compare your models to models that Discovery Bus
would generate please do not hesitate to contact me or Prof. David E
Leahy. Usually we get from interested parties either chemical structures
and property values OR, what is more often the case, the values of
x1,..,xN and Y where descriptor and property names are anonymised and
where we really don't know anything about the structure nor what we are
trying to predict.

Lately we have improved our classification techniques and we accept to
predict categorical together with ordinal values. For more information
please check www.discoverybus.com . Also, we participated in qsarworld.com
competiton and our predictions were ranked 4th (RMSE=25.8), very close to
third and second place, which bearing in mind it was done automatically
and quickly (within 24 hours) is the result we are satisfied with.

Looking forward to hearing from you.
DK
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Damjan Krstajic
Director
Research Centre for Cheminformatics
Belgrade, Serbia
e-mail: Damjan.Krstajic at rcc.org.yu
mobile: +381 64 402 0168
http://www.rcc.org.yu
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