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

P. Polishchuk,

. 2017 ; 57 (11) : 2618-2639. [pub] 20171013

Jazyk angličtina Země Spojené státy americké

Typ dokumentu časopisecké články, přehledy, práce podpořená grantem

Perzistentní odkaz   https://www.medvik.cz/link/bmc18010325

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.

Citace poskytuje Crossref.org

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