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yalefield

金虫 (文坛精英)

老汉一枚

计算强帖: 2
应助: 129 (高中生)
贵宾: 0.17
金币: 21238.9
散金: 3440
红花: 66
帖子: 12101
在线: 759.1小时
虫号: 96063
注册: 2005-10-07
专业: 高等教育学
管辖: 计算模拟

[交流] 相当于300位QSAR专家的THE DISCOVERY BUS

http://www.discoverybus.com/

A recent trial with a major Pharmaceutical company rated the Discovery Bus as equivalent to 300 QSAR experts.

-------------------------------------
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.

Damjan Krstajic
Director
Research Centre for Cheminformatics
Belgrade, Serbia
e-mail: Damjan.Krstajic@rcc.org.yu
mobile: +381 64 402 0168
http://www.rcc.org.yu

-------------------------------------
Damjan Krstajić is a founder and director of the Centre. After graduating Mathematics (Probability and Statistics) at the University of Belgrade, moved to England and worked in Cyprotex for six years as a Principal Scientist/Software Engineer. Moved back to Serbia and founded the Centre. An active member of Mycologists' Association of Serbia and its webmaster.

Research interests:

cheminformatics (statistical modelling, QSAR, chemical databases)
mycology (systematics, phylogeny and field mycology)

Publications:
- J.Cartmell, S. Enoch, D. Krstajic, D. E. Leahy. Automated QSPR through Competitive Workflow. Journal of Computer Aided Molecular Design, 2005 Nov; 19(11): 821-833
-J.Cartmell, D. Krstajic, D. E. Leahy. Competitive Workflow: novel software architecture for automating drug design. Current Opinion in Drug Discovery & Development, 2007 May; 10(3): 347-352

Oral presentations:
- The Discovery Bus: a novel software system for automating QSAR modelling. 4th Joint Sheffield Conference on Chemoinformatics. 18th-20th June 2007, Sheffield, UK

[ Last edited by yalefield on 2008-1-24 at 18:45 ]

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