GenØk - Center for Biosafety, Forskningsparken, PB 6418, 9294 Tromsø, Norway.
Curr Drug Metab. 2010 May;11(4):285-95. doi: 10.2174/138920010791514306.
The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity) profiling, or simply prediction, of 'lead' molecules to speed-up the 'lead' selection further for phase-I trial without losing large amount of revenue. The ADMET profiling and prediction is mostly dependent of a number of molecular descriptors, for example, Lipinski's 'Rule of 5' (Ro5). Recently a large number of articles have been reporting that it possible to do some prediction of the ADMET properties using the structural features of the molecules, utilizing several and multiple approaches. One of the most important approaches is the QSAR/QSPR modelling of the data derived from their activity profiles and their different structural features (i.e., quantitative molecular descriptors).
早期 ADMET（吸收、分布、代谢、排泄和毒性）分析或简单预测“先导”分子，以加快进入 I 期临床试验的“先导”选择，而不会损失大量收入。ADMET 分析和预测主要依赖于许多分子描述符，例如 Lipinski 的“五规则”（Ro5）。最近，大量文章报道，利用多种方法，有可能使用分子的结构特征对 ADMET 特性进行一些预测。其中最重要的方法之一是基于它们的活性谱及其不同结构特征（即定量分子描述符）的数据进行 QSAR/QSPR 建模。
