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Exploring Structure-Activity Data Using the Landscape Paradigm.
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2012-11-01 , DOI: 10.1002/wcms.1087
Rajarshi Guha 1
Affiliation  

In this article we present an overview of the origin and applications of the activity landscape view of structure-actvitiy relationship data as conceived by Maggiora. Within this landscape, different regions exemplify different aspects of SAR trends - ranging from smoothly varying trends to discontinuous trends (also termed activity cliffs). We discuss the various definitions of landscapes and cliffs that have been proposed as well as different approaches to the numerical quantification of a landscape. We then highlight some of the landscape visualization approaches that have been developed, followed by a review of the various applications of activity landscapes and cliffs to topics in medicinal chemistry and SAR analysis.

中文翻译:

使用景观范式探索结构-活动数据。

在本文中,我们概述了 Maggiora 构想的结构-活动关系数据的活动景观视图的起源和应用。在这一格局中,不同地区体现了 SAR 趋势的不同方面——从平稳变化的趋势到不连续的趋势(也称为活动悬崖)。我们讨论了已提出的景观和悬崖的各种定义以及景观数值量化的不同方法。然后,我们重点介绍了一些已开发的景观可视化方法,然后回顾了活动景观和悬崖在药物化学和 SAR 分析主题中的各种应用。
更新日期:2019-11-01
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