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   Articles with "qsar qspr" as a keyword



Transparency in Modeling through Careful Application of OECD's QSAR/QSPR Principles via a Curated Water Solubility Data Set.

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recommendations! Published in 2023 at "Chemical research in toxicology"

DOI: 10.1021/acs.chemrestox.2c00379

Abstract: The need for careful assembly, training, and validation of quantitative structure-activity/property models (QSAR/QSPR) is more significant than ever as data sets become larger and sophisticated machine learning tools become increasingly ubiquitous and accessible to the… read more here.

Keywords: application; qsar qspr; water solubility; water ... See more keywords

MolCompass: multi-tool for the navigation in chemical space and visual validation of QSAR/QSPR models

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recommendations! Published in 2024 at "Journal of Cheminformatics"

DOI: 10.1186/s13321-024-00888-z

Abstract: The exponential growth of data is challenging for humans because their ability to analyze data is limited. Especially in chemistry, there is a demand for tools that can visualize molecular datasets in a convenient graphical… read more here.

Keywords: navigation; chemical space; qsar qspr; qspr models ... See more keywords

Application of Inverse QSAR/QSPR Analysis for Pesticides Structures Generation.

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recommendations! Published in 2019 at "Acta chimica Slovenica"

DOI: 10.17344/acsi.2018.4793

Abstract: The present work has focused on the application of the inverse-QSAR/QSPR problem for generating new structures of pesticides; this is in view of its extremely important and widespread use in several areas, particularly the agricultural… read more here.

Keywords: qsar; inverse qsar; qsar qspr; application inverse ... See more keywords
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State of the Art Review and Report of New Tool for Drug Discovery.

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recommendations! Published in 2017 at "Current topics in medicinal chemistry"

DOI: 10.2174/1568026617666170821123856

Abstract: BACKGROUND There are a great number of tools that can be used in QSAR/QSPR studies; they are implemented in several programs that are reviewed in this report. The usefulness of new tools can be proved… read more here.

Keywords: new tool; report; qsar qspr; drug discovery ... See more keywords