Journal of Chemical Information and Modeling
Journal of Chemical Information and Modeling
4 years ago

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future

Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future
Pavel Polishchuk
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.

Publisher URL: http://dx.doi.org/10.1021/acs.jcim.7b00274

DOI: 10.1021/acs.jcim.7b00274

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