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Interpretation of Quantitative Structure-Activity Relationship Models: Past, Present, and Future
P. Polishchuk,
Jazyk angličtina Země Spojené státy americké
Typ dokumentu časopisecké články, přehledy, práce podpořená grantem
PubMed
28949520
DOI
10.1021/acs.jcim.7b00274
Knihovny.cz E-zdroje
- MeSH
- kvantitativní vztahy mezi strukturou a aktivitou * MeSH
- strojové učení MeSH
- teoretické modely * MeSH
- Publikační typ
- časopisecké články MeSH
- práce podpořená grantem MeSH
- přehledy MeSH
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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