QSAR and ADME
QSAR and ADME
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DOI：
10.1016/j.bmc.2003.11.037
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发表时间：
2004-06-15
影响因子：
3.5
通讯作者：
Kurup, A
中科院分区：
文献类型：
--
作者：
Hansch, C;Leo, A;Kurup, A
从候选药物的 ADME（吸收、分布、代谢、消除）结构进行预测是一个重要的目标，因为它可以大大降低药物开发的成本。使用我们的 10,700 个 QSAR 数据库，我们现在可以进行许多有用的比较，说明 ADME 是描述有机化合物与生命系统反应方式的实用方法。我们还表明，Caco-2 细胞可用于模拟吸收，但最常用的参数是辛醇/水分配系数。然而，应该指出的是，我们认为 ADME 的计算机预测在未来还有很长的路要走。 (C) 2004 Elsevier Ltd. 保留所有权利。
The prediction from structure of ADME (absorption, distribution, metabolism, elimination) of drug candidates is an important goal to achieve since it can considerably reduce the cost of drug development. Using our database of 10,700 QSAR, we are now reaching the point where we can make many useful comparisons that illustrate how ADME is a practical way to describe the way organic compounds react with living systems. We also show that Caco-2 cells are useful to model absorption, but the most generally useful parameter is the octanol/water partition coefficient. It should be noted, however, that in our opinion, an in silico prediction of ADME is still a long way in the future. (C) 2004 Elsevier Ltd. All rights reserved.