Norinder Ulf, Bergström Christel A S
AstraZeneca Research and Development Södertälje, Södertälje, Sweden.
ChemMedChem. 2006 Sep;1(9):920-37. doi: 10.1002/cmdc.200600155.
This Review describes some of the approaches and techniques used today to derive in silico models for the prediction of ADMET properties. The article also discusses some of the fundamental requirements for deriving statistically sound and predictive ADMET relationships as well as some of the pitfalls and problems encountered during these investigations. It is the intension of the authors to make the reader aware of some of the challenges involved in deriving useful in silico ADMET models for drug development.
本综述描述了当今用于推导计算机模拟模型以预测药物代谢动力学、药物代谢和毒性(ADMET)性质的一些方法和技术。本文还讨论了推导具有统计学意义和预测性的ADMET关系的一些基本要求,以及这些研究过程中遇到的一些陷阱和问题。作者的目的是让读者了解在为药物开发推导有用的计算机模拟ADMET模型时所涉及的一些挑战。