Interpretation of Quantitative Structure Activity Relationship Models: Past, Present, and Future
Interpretation of Quantitative Structure Activity Relationship Models: Past, Present, and Future
复制标题
定量构效关系模型的解释：过去、现在和未来
DOI：
10.1021/acs.jcim.7b00274
复制
发表时间：
2017-11-01
影响因子：
5.6
通讯作者：
Polishchuk, Pavel
中科院分区：
文献类型：
--
作者：
Polishchuk, Pavel
本文概述了定量构效关系（QSAR）模型最重要和最有影响力的解释方法及其发展和应用。指出了解释范式从“模型->描述符->（结构）”到“模型->结构”的演变。后者使所有模型都可以解释，无论用于建模的机器学习方法或描述符如何。这为应用相应的解释方法来检索任何模型捕获的结构属性关系开辟了广阔的前景。讨论了不同方法的问题以及 QSAR 模型解释的一般问题和前景。
This paper is an Overview of the most significant and impactful interpretation approaches of quantitative structure-activity relationship (QSAR) models, their development, and application. The evolution of the interpretation paradigm from "model -> descriptors -> (structure)" to "model -> structure" is indicated. The latter makes all models interpretable regardless of machine learning methods or descriptors used for modeling. This opens wide prospects for application of corresponding interpretation approaches to retrieve structure property relationships captured by any models. Issues of separate approaches are discussed as well as general issues and prospects of QSAR model interpretation.