Wolber Gerhard, Seidel Thomas, Bendix Fabian, Langer Thierry
Inte:Ligand GmbH, Mariahilferstrasse 74B/11, 1070 Vienna, Austria.
Drug Discov Today. 2008 Jan;13(1-2):23-9. doi: 10.1016/j.drudis.2007.09.007. Epub 2007 Nov 5.
Three-dimensional (3D) pharmacophore modeling is a technique for describing the interaction of a small molecule ligand with a macromolecular target. Since chemical features in a pharmacophore model are well known and highly transparent for medicinal chemists, these models are intuitively understandable and have been increasingly successful in computational drug discovery in the past few years. The performance and applicability of pharmacophore modeling depends on two main factors: the definition and placement of pharmacophoric features and the alignment techniques used to overlay 3D pharmacophore models and small molecules. An overview of key technologies and latest developments in the area of 3D pharmacophores is given and provides insight into different approaches as implemented by the 3D pharmacophore modeling packages like Catalyst, MOE, Phase and LigandScout.
三维（3D）药效团建模是一种描述小分子配体与大分子靶标相互作用的技术。由于药效团模型中的化学特征对药物化学家来说是众所周知且高度透明的，这些模型直观易懂，并且在过去几年的计算药物发现中越来越成功。药效团建模的性能和适用性取决于两个主要因素：药效团特征的定义和放置以及用于叠加3D药效团模型和小分子的比对技术。本文给出了3D药效团领域关键技术和最新进展的概述，并深入探讨了Catalyst、MOE、Phase和LigandScout等3D药效团建模软件包所采用的不同方法。
