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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15110%2F17%3A73584995" target="_blank" >RIV/61989592:15110/17:73584995 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00274" target="_blank" >https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00274</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jcim.7b00274" target="_blank" >10.1021/acs.jcim.7b00274</a>

Result language
angličtina
Original language name
Interpretation of Quantitative Structure−Activity Relationship Models: Past, Present, and Future
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30104 - Pharmacology and pharmacy

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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