| 查看: 856 | 回复: 7 | |||
| 当前主题已经存档。 | |||
yalefield金虫 (文坛精英)
老汉一枚
|
[交流]
【分享】关于QSAR的新文章，来自影响因子>6的Drug Discovery Today
|
||
|
Vladimir Potemkin and Maria Grishina Principles for 3D/4D QSAR classification of drugs Drug Discovery Today Volume 13, Numbers 21/22 November 2008 Abstract The principles for the 3D/4D classification of drugs are introduced in this article. Based on these principles, new techniques for the reconstruction of complementary selfconsistent receptor fields for the classification of drugs, taking into account their multitautomeric and multiconformational states, are created. The series of examples of classification of drugs by their activity (active or nonactive), by their mechanisms of action, by their target and binding site and by the most important stages of their action are given. Prospects for rational drug design are highlighted. Conclusions Thus, the principles for 3D/4D classification of drugs have been introduced. Based on these principles, the new multitautomer–conformational methodologies for drug classification have been created. Using the series of examples it has been shown that the proposed methods allow the classification of drugs by their bioactivity (active or nonactive), mechanisms of action, their target and binding site and the most important stages of their action. The proposed algorithm can also be used as the molecular docking approach for the study of the interactions in ‘receptor–ligand’ complexes. Therefore, the proposed principles and methodologies for 3D/4D classification of drugs give new facilities for the fundamental analysis of the mechanisms of biological action, for practical virtual screening and for rational drug design. [ Last edited by zdhlover on 2009-12-14 at 14:20 ] |
回复此楼» 猜你喜欢
全日制（定向）博士
已经有5人回复
-
假如你的研究生提出不合理要求
已经有10人回复
-
萌生出自己或许不适合搞科研的想法，现在跑or等等看？
已经有4人回复
-
Materials Today Chemistry审稿周期
已经有4人回复
-
参与限项
已经有3人回复
-
实验室接单子
已经有4人回复
-
对氯苯硼酸纯化
已经有3人回复
-
求助:我三月中下旬出站，青基依托单位怎么办？
已经有12人回复
-
所感
已经有4人回复
-
要不要辞职读博？
已经有7人回复
2楼2008-11-13 16:07:12
3楼2008-11-13 19:35:57
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
4楼2008-11-13 21:03:04
chemhz
铁杆木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 7984.5
- 帖子: 309
- 在线: 96.2小时
- 虫号: 79565
- 注册: 2005-07-10
- 性别: GG
- 专业: 药物设计与药物信息
5楼2008-11-14 10:05:26
6楼2008-11-14 13:51:21
whitewatercn
银虫 (小有名气)
- 应助: 0 (幼儿园)
- 金币: 199.8
- 红花: 2
- 帖子: 245
- 在线: 10.3小时
- 虫号: 210802
- 注册: 2006-03-07
- 性别: GG
- 专业: 化学信息学、药物设计
7楼2008-11-18 13:13:13
yalefield
金虫 (文坛精英)
老汉一枚
- 模拟EPI: 1
- 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
8楼2008-11-19 00:22:00