| 查看: 482 | 回复: 3 | |||
| 当前主题已经存档。 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
yalefield金虫 (文坛精英)
老汉一枚
|
[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 ] |
回复此楼» 猜你喜欢
070200求调剂，一志愿某211，288分
已经有20人回复
-
法国博士后职位
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有189人回复
-
重庆交大26年硕士生招生拟调剂通知已出！欢迎加入机器视觉与3D光学成像课题组。
已经有0人回复
-
**
已经有1人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有3人回复
-
基底STO,薄膜SRO，XRD里面的振荡，是laue震荡还是kiessig振荡? 怎么判断？
已经有2人回复
-
B区学生调剂-兰州交通大学材料科学与工程学院
已经有8人回复
-
山西大同大学物理学专业还有调剂名额，欢迎调剂！
已经有9人回复
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
4楼2008-01-25 00:46:52
xufund
至尊木虫 (知名作家)
- 应助: 4 (幼儿园)
- 金币: 18237.5
- 散金: 20
- 红花: 5
- 帖子: 6734
- 在线: 811.7小时
- 虫号: 311488
- 注册: 2006-12-30
- 专业: 合成药物化学
2楼2008-01-24 21:08:59
yelverxm
金虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 1016.5
- 红花: 1
- 帖子: 159
- 在线: 10.9小时
- 虫号: 426162
- 注册: 2007-07-28
- 专业: 药物设计，化学信息
3楼2008-01-25 00:27:13
