In silico ADMET traffic lights as a tool for the prioritization of HTS hits
In silico ADMET traffic lights as a tool for the prioritization of HTS hits
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DOI：
10.1002/cmdc.200600168
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发表时间：
2006-11-01
期刊：
影响因子：
3.4
通讯作者：
Hillisch, Alexander
中科院分区：
文献类型：
--
作者：
Lobell, Mario;Hendrix, Martin;Hillisch, Alexander
证明了作为数据驱动的命中选择过程的一部分的高温超导命中结构的二氧化硅表征的需要。一个解决方案是描述在硅片ADMET交通灯和物理化学评分系统的形式。这已经被拜耳的内部数据、已发表的数据和一系列已上市的小分子口服药物广泛验证。
The need for in silica characterization of HTS hit structures as part of a data-driven hit-selection process is demonstrated. A solution is described in the form of an in silico ADMET traffic light and PhysChem scoring system. This has been extensively validated with in-house data at Bayer, published data, and a collection of launched small-molecule oral drugs.